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CHEMDIV-ZINC03039961

 MMsINC code: MMs00906817
Type: Neutral
Formula: C24H19ClN2OS
SMILES:   Clc1cc(Sc2nc3c(cccc3)c(c2)C(=O)NC(C)c2ccccc2)ccc1
InChI:   InChI=1/C24H19ClN2OS/c1-16(17-8-3-2-4-9-17)26-24(28)21-15-23(27-22-13-6-5-12-20(21)22)29-19-11-7-10-18(25)14-19/h2-16H,1H3,(H,26,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.948 g/mol  logS: -8.10547  SlogP: 6.6259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560021  Sterimol/B1: 2.91737  Sterimol/B2: 5.23438  Sterimol/B3: 5.4307
  Sterimol/B4: 6.57144  Sterimol/L: 18.144 
 
 Surface and Volume Properties
  Accessible surface: 697.259  Positive charged surface: 331.175  Negative charged surface: 360.514  Volume: 391.625
  Hydrophobic surface: 605.506  Hydrophilic surface: 91.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.