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CHEMDIV-ZINC03030665

 MMsINC code: MMs00905270
Type: Neutral
Formula: C16H14ClN3O2S
SMILES:   Clc1ccc(NC(=O)CN2Sc3nc(cc(c3C2=O)C)C)cc1
InChI:   InChI=1/C16H14ClN3O2S/c1-9-7-10(2)18-15-14(9)16(22)20(23-15)8-13(21)19-12-5-3-11(17)4-6-12/h3-7H,8H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=86.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.826 g/mol  logS: -5.27833  SlogP: 3.45344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925897  Sterimol/B1: 2.30238  Sterimol/B2: 2.30904  Sterimol/B3: 6.07176
  Sterimol/B4: 6.42711  Sterimol/L: 17.6701 
 
 Surface and Volume Properties
  Accessible surface: 579.884  Positive charged surface: 294.382  Negative charged surface: 285.502  Volume: 302.25
  Hydrophobic surface: 488.499  Hydrophilic surface: 91.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.