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CHEMDIV-ZINC02974755

 MMsINC code: MMs00900246
Type: Neutral
Formula: C23H17ClN4S
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NCc2sccc2)-c2ccccc2)ccc1
InChI:   InChI=1/C23H17ClN4S/c24-17-8-4-9-18(12-17)28-14-20(16-6-2-1-3-7-16)21-22(26-15-27-23(21)28)25-13-19-10-5-11-29-19/h1-12,14-15H,13H2,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=90.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.936 g/mol  logS: -8.37553  SlogP: 6.6809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559247  Sterimol/B1: 2.47837  Sterimol/B2: 3.50446  Sterimol/B3: 3.76085
  Sterimol/B4: 9.18959  Sterimol/L: 18.1734 
 
 Surface and Volume Properties
  Accessible surface: 660.984  Positive charged surface: 338.172  Negative charged surface: 318.191  Volume: 384.25
  Hydrophobic surface: 590.542  Hydrophilic surface: 70.442
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.