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COMGENEX-ZINC04780675

 MMsINC code: MMs01159719
Type: Neutral
Formula: C25H32N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C(C)C)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C25H32N2O2S/c1-17(2)25-27(24(29)21-13-9-8-10-18(21)3)22(16-30-25)23(28)26-19(4)14-15-20-11-6-5-7-12-20/h5-13,17,19,22,25H,14-16H2,1-4H3,(H,26,28)/t19-,22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.609 g/mol  logS: -6.18206  SlogP: 4.67219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135872  Sterimol/B1: 2.1301  Sterimol/B2: 4.96478  Sterimol/B3: 6.13107
  Sterimol/B4: 7.80749  Sterimol/L: 16.3897 
 
 Surface and Volume Properties
  Accessible surface: 673.055  Positive charged surface: 432.939  Negative charged surface: 240.116  Volume: 430.25
  Hydrophobic surface: 573.531  Hydrophilic surface: 99.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.