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OTAVA-ZINC02887518

 MMsINC code: MMs02580592
Type: Neutral
Formula: C20H20ClN3OS
SMILES:   Clc1cc(ccc1)Cc1sc(nc1)NC(=O)CNc1ccc(cc1C)C
InChI:   InChI=1/C20H20ClN3OS/c1-13-6-7-18(14(2)8-13)22-12-19(25)24-20-23-11-17(26-20)10-15-4-3-5-16(21)9-15/h3-9,11,22H,10,12H2,1-2H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=88.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.919 g/mol  logS: -5.97367  SlogP: 5.05471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04093  Sterimol/B1: 3.29095  Sterimol/B2: 3.80928  Sterimol/B3: 4.42852
  Sterimol/B4: 5.46431  Sterimol/L: 20.2501 
 
 Surface and Volume Properties
  Accessible surface: 677.184  Positive charged surface: 378.827  Negative charged surface: 298.356  Volume: 358.625
  Hydrophobic surface: 597.824  Hydrophilic surface: 79.36
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.