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CHEMSTAR-ZINC04046372

 MMsINC code: MMs01089699
Type: Neutral
Formula: C24H21Cl2N3OS
SMILES:   Clc1cc(NC(=O)CSc2nc(cc(-c3ccccc3)c2C#N)C(C)(C)C)cc(Cl)c1
InChI:   InChI=1/C24H21Cl2N3OS/c1-24(2,3)21-12-19(15-7-5-4-6-8-15)20(13-27)23(29-21)31-14-22(30)28-18-10-16(25)9-17(26)11-18/h4-12H,14H2,1-3H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=101.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.424 g/mol  logS: -8.62042  SlogP: 6.95538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363839  Sterimol/B1: 2.45964  Sterimol/B2: 2.57042  Sterimol/B3: 4.84373
  Sterimol/B4: 9.37326  Sterimol/L: 20.557 
 
 Surface and Volume Properties
  Accessible surface: 746.218  Positive charged surface: 343.672  Negative charged surface: 398.964  Volume: 429.875
  Hydrophobic surface: 562.742  Hydrophilic surface: 183.476
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.