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NCID-ZINC01764970

 MMsINC code: MMs02369283
Type: Neutral
Formula: C8H10N2S2
SMILES:   S(Cc1ccccc1)C(=S)NN
InChI:   InChI=1/C8H10N2S2/c9-10-8(11)12-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -3.71816  SlogP: 1.9344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108355  Sterimol/B1: 2.84218  Sterimol/B2: 3.42186  Sterimol/B3: 3.86335
  Sterimol/B4: 4.93606  Sterimol/L: 12.6237 
 
 Surface and Volume Properties
  Accessible surface: 398.594  Positive charged surface: 204.347  Negative charged surface: 194.247  Volume: 183.5
  Hydrophobic surface: 207.994  Hydrophilic surface: 190.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.