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COMGENEX-ZINC00964243

 MMsINC code: MMs01128608
Type: Neutral
Formula: C21H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)NC(C)C
InChI:   InChI=1/C21H30N2O2S/c1-14(2)22-19(24)18-13-26-21(17-7-5-4-6-8-17)23(18)20(25)16-11-9-15(3)10-12-16/h9-12,14,17-18,21H,4-8,13H2,1-3H3,(H,22,24)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -5.92175  SlogP: 3.98362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169714  Sterimol/B1: 3.16099  Sterimol/B2: 3.24421  Sterimol/B3: 5.79417
  Sterimol/B4: 9.40925  Sterimol/L: 15.0542 
 
 Surface and Volume Properties
  Accessible surface: 625.213  Positive charged surface: 426.125  Negative charged surface: 199.088  Volume: 372.625
  Hydrophobic surface: 525.833  Hydrophilic surface: 99.38
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.