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IBS-ZINC02072784

 MMsINC code: MMs01781555
Type: Neutral
Formula: C17H13Cl2N3S
SMILES:   Clc1cccc(Cl)c1N\C=C\1/C(NN(C/1=S)c1ccccc1)=C
InChI:   InChI=1/C17H13Cl2N3S/c1-11-13(10-20-16-14(18)8-5-9-15(16)19)17(23)22(21-11)12-6-3-2-4-7-12/h2-10,20-21H,1H2/b13-10-

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Potential Energy
Epot(MMFF94)=141.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.284 g/mol  logS: -6.46539  SlogP: 5.1551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555191  Sterimol/B1: 2.30517  Sterimol/B2: 3.57875  Sterimol/B3: 5.45544
  Sterimol/B4: 8.13027  Sterimol/L: 16.8541 
 
 Surface and Volume Properties
  Accessible surface: 579.372  Positive charged surface: 246.388  Negative charged surface: 332.984  Volume: 316.875
  Hydrophobic surface: 475.173  Hydrophilic surface: 104.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.