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ENAMINE-ZINC03313455

 MMsINC code: MMs01365372
Type: Neutral
Formula: C30H28N4O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)c1[nH
]c2c(n1)cccc2
InChI:   InChI=1/C30H28N4O4S/c1-34(23-15-17-24(38-2)18-16-23)39(36,37)25-12-8-11-22(20-25)30(35)33-28(19-21-9-4-3-5-10-21)29-31-26-13-6-7-14-27(26)32-29/h3-18,20,28H,19H2,1-2H3,(H,31,32)(H,33,35)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.644 g/mol  logS: -7.1676  SlogP: 5.20587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054523  Sterimol/B1: 4.28306  Sterimol/B2: 4.94355  Sterimol/B3: 5.10738
  Sterimol/B4: 7.99838  Sterimol/L: 21.9883 
 
 Surface and Volume Properties
  Accessible surface: 818.213  Positive charged surface: 479.058  Negative charged surface: 339.155  Volume: 502.25
  Hydrophobic surface: 701.172  Hydrophilic surface: 117.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.