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CHEMSTAR-ZINC04089461

 MMsINC code: MMs01101360
Type: Neutral
Formula: C21H21ClN2OS
SMILES:   Clc1ccc(cc1)-c1nc(SCC(=O)C(C)(C)C)cn1-c1ccccc1
InChI:   InChI=1/C21H21ClN2OS/c1-21(2,3)18(25)14-26-19-13-24(17-7-5-4-6-8-17)20(23-19)15-9-11-16(22)12-10-15/h4-13H,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=97.8173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -7.4036  SlogP: 5.9  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0430437  Sterimol/B1: 3.52952  Sterimol/B2: 3.70014  Sterimol/B3: 3.80365
  Sterimol/B4: 8.23432  Sterimol/L: 17.7182 
 
 Surface and Volume Properties
  Accessible surface: 656.236  Positive charged surface: 337.868  Negative charged surface: 318.368  Volume: 366.875
  Hydrophobic surface: 520.57  Hydrophilic surface: 135.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.