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OTAVA-ZINC05414043

 MMsINC code: MMs02596863
Type: Neutral
Formula: C19H18ClN3OS2
SMILES:   Clc1ccccc1NC(=O)CSc1ncnc2sc3CC(CCc3c12)C
InChI:   InChI=1/C19H18ClN3OS2/c1-11-6-7-12-15(8-11)26-19-17(12)18(21-10-22-19)25-9-16(24)23-14-5-3-2-4-13(14)20/h2-5,10-11H,6-9H2,1H3,(H,23,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=87.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.958 g/mol  logS: -8.22008  SlogP: 5.20024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195  Sterimol/B1: 2.4104  Sterimol/B2: 2.99582  Sterimol/B3: 3.21597
  Sterimol/B4: 9.50486  Sterimol/L: 17.9117 
 
 Surface and Volume Properties
  Accessible surface: 639.994  Positive charged surface: 372.167  Negative charged surface: 262.632  Volume: 353.5
  Hydrophobic surface: 494.255  Hydrophilic surface: 145.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.