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PUBCHEM-ZINC02170415

 MMsINC code: MMs02879840
Type: Neutral
Formula: C14H15N5S2
SMILES:   S=C(Nc1ccccc1)NNC(=S)NNc1ccccc1
InChI:   InChI=1/C14H15N5S2/c20-13(15-11-7-3-1-4-8-11)17-19-14(21)18-16-12-9-5-2-6-10-12/h1-10,16H,(H2,15,17,20)(H2,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.441 g/mol  logS: -4.96362  SlogP: 2.3792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168989  Sterimol/B1: 2.78569  Sterimol/B2: 2.92106  Sterimol/B3: 3.24526
  Sterimol/B4: 8.16963  Sterimol/L: 16.709 
 
 Surface and Volume Properties
  Accessible surface: 570.258  Positive charged surface: 259.116  Negative charged surface: 311.142  Volume: 289.75
  Hydrophobic surface: 374.241  Hydrophilic surface: 196.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.