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COMGENEX-ZINC06835856

 MMsINC code: MMs01214565
Type: Neutral
Formula: C20H31N3O2S
SMILES:   S1C(C)C(=O)N(CCN(C(C)C)C(=O)NC(C)C)C1c1cc(ccc1)C
InChI:   InChI=1/C20H31N3O2S/c1-13(2)21-20(25)22(14(3)4)10-11-23-18(24)16(6)26-19(23)17-9-7-8-15(5)12-17/h7-9,12-14,16,19H,10-11H2,1-6H3,(H,21,25)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.553 g/mol  logS: -4.46424  SlogP: 3.88142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134737  Sterimol/B1: 2.24352  Sterimol/B2: 4.25458  Sterimol/B3: 4.62999
  Sterimol/B4: 10.3811  Sterimol/L: 15.6454 
 
 Surface and Volume Properties
  Accessible surface: 656.376  Positive charged surface: 431.734  Negative charged surface: 224.642  Volume: 384.25
  Hydrophobic surface: 478.526  Hydrophilic surface: 177.85
 
 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.