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OTAVA-ZINC05374426

 MMsINC code: MMs02594515
Type: Neutral
Formula: C15H11Cl2N3OS
SMILES:   Clc1ccc(Cl)cc1NC=1S\C(=C\c2n(ccc2)C)\C(=O)N=1
InChI:   InChI=1/C15H11Cl2N3OS/c1-20-6-2-3-10(20)8-13-14(21)19-15(22-13)18-12-7-9(16)4-5-11(12)17/h2-8H,1H3,(H,18,19,21)/b13-8+

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Potential Energy
Epot(MMFF94)=81.9212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.245 g/mol  logS: -4.96802  SlogP: 4.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599412  Sterimol/B1: 2.29875  Sterimol/B2: 4.80454  Sterimol/B3: 5.42341
  Sterimol/B4: 5.4615  Sterimol/L: 15.7623 
 
 Surface and Volume Properties
  Accessible surface: 551.693  Positive charged surface: 238.379  Negative charged surface: 313.314  Volume: 293.625
  Hydrophobic surface: 439.148  Hydrophilic surface: 112.545
 
 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.