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ENAMINE-ZINC03142440

 MMsINC code: MMs01291223
Type: Neutral
Formula: C15H17N4PS
SMILES:   S=P1(N(NC(=NN1C)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C15H17N4PS/c1-18-16-15(13-9-5-3-6-10-13)17-19(2)20(18,21)14-11-7-4-8-12-14/h3-12H,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.369 g/mol  logS: -3.76992  SlogP: 2.365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425767  Sterimol/B1: 2.07157  Sterimol/B2: 2.31924  Sterimol/B3: 6.18944
  Sterimol/B4: 6.33501  Sterimol/L: 16.4156 
 
 Surface and Volume Properties
  Accessible surface: 525.187  Positive charged surface: 303.306  Negative charged surface: 221.881  Volume: 292.875
  Hydrophobic surface: 442.67  Hydrophilic surface: 82.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.