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OTAVA-ZINC04040022

 MMsINC code: MMs02582555
Type: Neutral
Formula: C10H11Cl2N3S
SMILES:   Clc1cc(Cl)ccc1\C=N\NC(SCC)=N
InChI:   InChI=1/C10H11Cl2N3S/c1-2-16-10(13)15-14-6-7-3-4-8(11)5-9(7)12/h3-6H,2H2,1H3,(H2,13,15)/b14-6+

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Potential Energy
Epot(MMFF94)=51.1307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.191 g/mol  logS: -4.81464  SlogP: 3.60477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658558  Sterimol/B1: 2.37539  Sterimol/B2: 2.37626  Sterimol/B3: 3.7376
  Sterimol/B4: 4.16068  Sterimol/L: 17.1307 
 
 Surface and Volume Properties
  Accessible surface: 481.46  Positive charged surface: 239.288  Negative charged surface: 242.172  Volume: 236.75
  Hydrophobic surface: 342.551  Hydrophilic surface: 138.909
 
 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.