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COMGENEX-ZINC06734576

 MMsINC code: MMs01197235
Type: Neutral
Formula: C24H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C(C)(C)C)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C24H30N2O2S/c1-15-11-12-18(13-17(15)3)25-21(27)20-14-29-23(24(4,5)6)26(20)22(28)19-10-8-7-9-16(19)2/h7-13,20,23H,14H2,1-6H3,(H,25,27)/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -6.79718  SlogP: 5.18036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120588  Sterimol/B1: 2.30352  Sterimol/B2: 2.99474  Sterimol/B3: 6.28261
  Sterimol/B4: 7.90141  Sterimol/L: 16.4928 
 
 Surface and Volume Properties
  Accessible surface: 663.272  Positive charged surface: 411.332  Negative charged surface: 251.939  Volume: 406.5
  Hydrophobic surface: 563.636  Hydrophilic surface: 99.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.