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PUBCHEM-ZINC02976111

 MMsINC code: MMs02971130
Type: Neutral
Formula: C30H29N5O3S
SMILES:   S=C1Nc2c(cc(N3CCOCC3)cc2)C(=O)N1Cc1ccc(cc1)C(=O)NCCc1c2c([nH
]c1)cccc2
InChI:   InChI=1/C30H29N5O3S/c36-28(31-12-11-22-18-32-26-4-2-1-3-24(22)26)21-7-5-20(6-8-21)19-35-29(37)25-17-23(34-13-15-38-16-14-34)9-10-27(25)33-30(35)39/h1-10,17-18,32H,11-16,19H2,(H,31,36)(H,33,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.66 g/mol  logS: -7.31906  SlogP: 4.59617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416761  Sterimol/B1: 2.90473  Sterimol/B2: 5.48134  Sterimol/B3: 5.65292
  Sterimol/B4: 7.47459  Sterimol/L: 24.0605 
 
 Surface and Volume Properties
  Accessible surface: 849.06  Positive charged surface: 532.432  Negative charged surface: 311.909  Volume: 502.625
  Hydrophobic surface: 622.658  Hydrophilic surface: 226.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.