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ENAMINE-ZINC03313616

 MMsINC code: MMs01365483
Type: Neutral
Formula: C27H26N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)c1n2c(cc1-c1ccc(OC)cc1)C=C
C=C2
InChI:   InChI=1/C27H26N2O4S/c1-33-23-12-8-20(9-13-23)25-19-22-7-3-6-18-29(22)26(25)27(30)21-10-14-24(15-11-21)34(31,32)28-16-4-2-5-17-28/h3,6-15,18-19H,2,4-5,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.581 g/mol  logS: -6.14602  SlogP: 5.0668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982643  Sterimol/B1: 2.47363  Sterimol/B2: 4.25026  Sterimol/B3: 4.56722
  Sterimol/B4: 12.9207  Sterimol/L: 17.7704 
 
 Surface and Volume Properties
  Accessible surface: 749.226  Positive charged surface: 459.881  Negative charged surface: 289.344  Volume: 444.25
  Hydrophobic surface: 662.017  Hydrophilic surface: 87.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.