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ENAMINE-ZINC04948561

 MMsINC code: MMs01569011
Type: Neutral
Formula: C18H34NPS
SMILES:   S=P(NC12CC3CC(C1)CC(C2)C3)(C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C18H34NPS/c1-16(2,3)20(21,17(4,5)6)19-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,7-12H2,1-6H3,(H,19,21)/t13-,14+,15-,18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.517 g/mol  logS: -4.84257  SlogP: 5.5363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20966  Sterimol/B1: 3.15113  Sterimol/B2: 3.95538  Sterimol/B3: 4.91076
  Sterimol/B4: 5.46074  Sterimol/L: 12.6221 
 
 Surface and Volume Properties
  Accessible surface: 492.992  Positive charged surface: 352.159  Negative charged surface: 140.833  Volume: 333.25
  Hydrophobic surface: 383.889  Hydrophilic surface: 109.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.