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CHEMDIV-ZINC05025943

 MMsINC code: MMs00979717
Type: Neutral
Formula: C16H14ClN3OS
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NC1CC1)C
InChI:   InChI=1/C16H14ClN3OS/c1-20-16-12(8-13(22-16)15(21)18-11-6-7-11)14(19-20)9-2-4-10(17)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=76.2726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.827 g/mol  logS: -5.96076  SlogP: 4.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271964  Sterimol/B1: 1.969  Sterimol/B2: 2.60823  Sterimol/B3: 3.12414
  Sterimol/B4: 9.87231  Sterimol/L: 16.8439 
 
 Surface and Volume Properties
  Accessible surface: 575.076  Positive charged surface: 296.093  Negative charged surface: 273.955  Volume: 298.5
  Hydrophobic surface: 466.072  Hydrophilic surface: 109.004
 
 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.