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CHEMDIV-ZINC04359652

 MMsINC code: MMs00934789
Type: Neutral
Formula: C21H24ClN3O2S
SMILES:   Clc1cc2sc(nc2cc1)N(C(=O)c1ccc(OCC)cc1)CCCN(C)C
InChI:   InChI=1/C21H24ClN3O2S/c1-4-27-17-9-6-15(7-10-17)20(26)25(13-5-12-24(2)3)21-23-18-11-8-16(22)14-19(18)28-21/h6-11,14H,4-5,12-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=113.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.961 g/mol  logS: -5.74727  SlogP: 4.9469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028917  Sterimol/B1: 2.98927  Sterimol/B2: 3.01576  Sterimol/B3: 3.90951
  Sterimol/B4: 9.04978  Sterimol/L: 20.5281 
 
 Surface and Volume Properties
  Accessible surface: 705.74  Positive charged surface: 440.107  Negative charged surface: 265.633  Volume: 390.75
  Hydrophobic surface: 618.429  Hydrophilic surface: 87.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00934790
CHEMDIV-ZINC04359652