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NCID-ZINC01703334

 MMsINC code: MMs02332401
Type: Neutral
Formula: C12H25N2PS2
SMILES:   SP(=S)(NC1CCCCC1)NC1CCCCC1
InChI:   InChI=1/C12H25N2PS2/c16-15(17,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h11-12H,1-10H2,(H3,13,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.452 g/mol  logS: -3.79278  SlogP: 3.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053713  Sterimol/B1: 3.06013  Sterimol/B2: 3.54085  Sterimol/B3: 3.94022
  Sterimol/B4: 4.3951  Sterimol/L: 15.6684 
 
 Surface and Volume Properties
  Accessible surface: 512.72  Positive charged surface: 355.119  Negative charged surface: 157.601  Volume: 283
  Hydrophobic surface: 402.331  Hydrophilic surface: 110.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.