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NCID-ZINC01555390

 MMsINC code: MMs02219096
Type: Neutral
Formula: C6H11N4PS
SMILES:   S=P(NN)(NN)c1ccccc1
InChI:   InChI=1/C6H11N4PS/c7-9-11(12,10-8)6-4-2-1-3-5-6/h1-5H,7-8H2,(H2,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.222 g/mol  logS: -2.3111  SlogP: -0.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110788  Sterimol/B1: 2.85777  Sterimol/B2: 3.56689  Sterimol/B3: 4.13712
  Sterimol/B4: 5.09317  Sterimol/L: 11.2544 
 
 Surface and Volume Properties
  Accessible surface: 383.518  Positive charged surface: 208.864  Negative charged surface: 174.655  Volume: 181
  Hydrophobic surface: 170.947  Hydrophilic surface: 212.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.