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KEYORGANICS-ZINC00168381

 MMsINC code: MMs02092940
Type: Neutral
Formula: C7H7Cl2N3S
SMILES:   Clc1cc(Cl)ccc1NNC(=S)N
InChI:   InChI=1/C7H7Cl2N3S/c8-4-1-2-6(5(9)3-4)11-12-7(10)13/h1-3,11H,(H3,10,12,13)

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Potential Energy
Epot(MMFF94)=38.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.126 g/mol  logS: -3.55355  SlogP: 2.1535  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31181e-07  Sterimol/B1: 2.33285  Sterimol/B2: 2.33315  Sterimol/B3: 2.96127
  Sterimol/B4: 6.21632  Sterimol/L: 13.4657 
 
 Surface and Volume Properties
  Accessible surface: 398.428  Positive charged surface: 129.446  Negative charged surface: 268.982  Volume: 187
  Hydrophobic surface: 245.32  Hydrophilic surface: 153.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.