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PUBCHEM-ZINC05882216

 MMsINC code: MMs03426994
Type: Neutral
Formula: C20H21Cl2N3S
SMILES:   Clc1cc(Sc2n(Cc3ccccc3)c(nc2C(C)C)CN)cc(Cl)c1
InChI:   InChI=1/C20H21Cl2N3S/c1-13(2)19-20(26-17-9-15(21)8-16(22)10-17)25(18(11-23)24-19)12-14-6-4-3-5-7-14/h3-10,13H,11-12,23H2,1-2H3

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Potential Energy
Epot(MMFF94)=63.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.381 g/mol  logS: -6.48978  SlogP: 6.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219952  Sterimol/B1: 3.12773  Sterimol/B2: 3.53425  Sterimol/B3: 5.69219
  Sterimol/B4: 8.15578  Sterimol/L: 12.8446 
 
 Surface and Volume Properties
  Accessible surface: 607.273  Positive charged surface: 312.386  Negative charged surface: 294.887  Volume: 376.25
  Hydrophobic surface: 483.531  Hydrophilic surface: 123.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03426995
PUBCHEM-ZINC05882216