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NCID-ZINC01707847

 MMsINC code: MMs02335937
Type: Neutral
Formula: C13H20N3PS2
SMILES:   S(Cc1ccccc1)CCNP(=S)(N1CC1)N1CC1
InChI:   InChI=1/C13H20N3PS2/c18-17(15-7-8-15,16-9-10-16)14-6-11-19-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.43 g/mol  logS: -2.65603  SlogP: 2.6315  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0666867  Sterimol/B1: 3.66102  Sterimol/B2: 4.00694  Sterimol/B3: 4.32414
  Sterimol/B4: 4.61262  Sterimol/L: 16.36 
 
 Surface and Volume Properties
  Accessible surface: 560.491  Positive charged surface: 300.264  Negative charged surface: 260.227  Volume: 295.75
  Hydrophobic surface: 460.895  Hydrophilic surface: 99.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.