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PUBCHEM-ZINC00028515

 MMsINC code: MMs02627224
Type: Neutral
Formula: C9H10ClN3O2S
SMILES:   Clc1ccc(NC(=S)NN)cc1C(OC)=O
InChI:   InChI=1/C9H10ClN3O2S/c1-15-8(14)6-4-5(2-3-7(6)10)12-9(16)13-11/h2-4H,11H2,1H3,(H2,12,13,16)

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Potential Energy
Epot(MMFF94)=91.9198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.717 g/mol  logS: -3.6652  SlogP: 1.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378224  Sterimol/B1: 2.4655  Sterimol/B2: 2.54993  Sterimol/B3: 4.18326
  Sterimol/B4: 7.65036  Sterimol/L: 12.6019 
 
 Surface and Volume Properties
  Accessible surface: 450.212  Positive charged surface: 260.928  Negative charged surface: 189.284  Volume: 216.25
  Hydrophobic surface: 252.669  Hydrophilic surface: 197.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.