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IBS-ZINC02335541

 MMsINC code: MMs01835764
Type: Neutral
Formula: C16H14Cl2N4S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCc2ccc(cc2)C)n1N
InChI:   InChI=1/C16H14Cl2N4S/c1-10-2-4-11(5-3-10)9-23-16-21-20-15(22(16)19)13-7-6-12(17)8-14(13)18/h2-8H,9,19H2,1H3

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Potential Energy
Epot(MMFF94)=68.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.288 g/mol  logS: -7.98251  SlogP: 4.83282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296295  Sterimol/B1: 2.93667  Sterimol/B2: 3.33236  Sterimol/B3: 3.731
  Sterimol/B4: 5.30364  Sterimol/L: 20.4406 
 
 Surface and Volume Properties
  Accessible surface: 598.064  Positive charged surface: 268.748  Negative charged surface: 329.316  Volume: 318.625
  Hydrophobic surface: 474.32  Hydrophilic surface: 123.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.