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NCID-ZINC01617392

 MMsINC code: MMs02266575
Type: Neutral
Formula: C18H11ClN2O2S
SMILES:   Clc1cc(C)c(Nc2sc3c(n2)C(=O)c2c(cccc2)C3=O)cc1
InChI:   InChI=1/C18H11ClN2O2S/c1-9-8-10(19)6-7-13(9)20-18-21-14-15(22)11-4-2-3-5-12(11)16(23)17(14)24-18/h2-8H,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=99.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.817 g/mol  logS: -6.17729  SlogP: 4.62392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187384  Sterimol/B1: 2.30679  Sterimol/B2: 2.35683  Sterimol/B3: 3.56448
  Sterimol/B4: 6.79332  Sterimol/L: 17.4684 
 
 Surface and Volume Properties
  Accessible surface: 548.523  Positive charged surface: 243.02  Negative charged surface: 305.503  Volume: 302.25
  Hydrophobic surface: 431.128  Hydrophilic surface: 117.395
 
 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.