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OTAVA-ZINC04040011

 MMsINC code: MMs02582551
Type: Neutral
Formula: C9H9Cl2N3S
SMILES:   Clc1cc(Cl)ccc1\C=N\NC(SC)=N
InChI:   InChI=1/C9H9Cl2N3S/c1-15-9(12)14-13-5-6-2-3-7(10)4-8(6)11/h2-5H,1H3,(H2,12,14)/b13-5+

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Potential Energy
Epot(MMFF94)=51.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.164 g/mol  logS: -4.48743  SlogP: 3.21467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00471551  Sterimol/B1: 2.37472  Sterimol/B2: 2.37539  Sterimol/B3: 3.82621
  Sterimol/B4: 4.07505  Sterimol/L: 16.0409 
 
 Surface and Volume Properties
  Accessible surface: 449.939  Positive charged surface: 199.843  Negative charged surface: 250.096  Volume: 218.375
  Hydrophobic surface: 325.358  Hydrophilic surface: 124.581
 
 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.