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OTAVA-ZINC02887545

 MMsINC code: MMs02580605
Type: Neutral
Formula: C19H18ClN3OS
SMILES:   Clc1ccc(cc1)Cc1sc(nc1)NC(=O)CNc1ccccc1C
InChI:   InChI=1/C19H18ClN3OS/c1-13-4-2-3-5-17(13)21-12-18(24)23-19-22-11-16(25-19)10-14-6-8-15(20)9-7-14/h2-9,11,21H,10,12H2,1H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=85.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.892 g/mol  logS: -5.49975  SlogP: 4.74629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481242  Sterimol/B1: 2.08347  Sterimol/B2: 3.91718  Sterimol/B3: 5.40253
  Sterimol/B4: 6.55448  Sterimol/L: 20.0689 
 
 Surface and Volume Properties
  Accessible surface: 647.115  Positive charged surface: 352.051  Negative charged surface: 295.064  Volume: 342.75
  Hydrophobic surface: 571.063  Hydrophilic surface: 76.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.