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COMGENEX-ZINC04489813

 MMsINC code: MMs01141337
Type: Neutral
Formula: C21H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NC(CC)C
InChI:   InChI=1/C21H30N2O2S/c1-3-15(2)22-19(24)18-14-26-21(17-12-8-5-9-13-17)23(18)20(25)16-10-6-4-7-11-16/h4,6-7,10-11,15,17-18,21H,3,5,8-9,12-14H2,1-2H3,(H,22,24)/t15-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -5.6496  SlogP: 4.0653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110418  Sterimol/B1: 3.23438  Sterimol/B2: 3.78118  Sterimol/B3: 4.58448
  Sterimol/B4: 7.40418  Sterimol/L: 15.3007 
 
 Surface and Volume Properties
  Accessible surface: 597.326  Positive charged surface: 404.684  Negative charged surface: 192.642  Volume: 371.125
  Hydrophobic surface: 486.122  Hydrophilic surface: 111.204
 
 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.