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CHEMDIV-ZINC06798819

 MMsINC code: MMs01027184
Type: Neutral
Formula: C24H21ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NC(C)c2ccccc2)cc(cc3)C)cc1
InChI:   InChI=1/C24H21ClN2OS/c1-15-8-13-20-21(14-15)27-22(23(20)29-19-11-9-18(25)10-12-19)24(28)26-16(2)17-6-4-3-5-7-17/h3-14,16,27H,1-2H3,(H,26,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=72.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.964 g/mol  logS: -8.12241  SlogP: 6.86742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137503  Sterimol/B1: 2.21442  Sterimol/B2: 4.40638  Sterimol/B3: 5.37816
  Sterimol/B4: 11.6064  Sterimol/L: 15.675 
 
 Surface and Volume Properties
  Accessible surface: 710.296  Positive charged surface: 346.704  Negative charged surface: 361.088  Volume: 396.875
  Hydrophobic surface: 650.909  Hydrophilic surface: 59.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.