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CHEMDIV-ZINC06780912

 MMsINC code: MMs01021470
Type: Neutral
Formula: C17H14ClN3O2S
SMILES:   Clc1cc(-n2c(C)c(cc2C)C(=O)C(=O)Nc2sccn2)ccc1
InChI:   InChI=1/C17H14ClN3O2S/c1-10-8-14(15(22)16(23)20-17-19-6-7-24-17)11(2)21(10)13-5-3-4-12(18)9-13/h3-9H,1-2H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=93.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.837 g/mol  logS: -4.67975  SlogP: 4.02544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336979  Sterimol/B1: 2.10828  Sterimol/B2: 3.68668  Sterimol/B3: 3.8937
  Sterimol/B4: 6.97842  Sterimol/L: 18.5091 
 
 Surface and Volume Properties
  Accessible surface: 582.53  Positive charged surface: 293.384  Negative charged surface: 289.145  Volume: 317.25
  Hydrophobic surface: 479.136  Hydrophilic surface: 103.394
 
 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.