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CHEMDIV-ZINC00661130

 MMsINC code: MMs00856636
Type: Neutral
Formula: C20H15ClN4OS
SMILES:   Clc1cc(NC(=O)c2sc3nc(ccc3c2N)-c2ccncc2)ccc1C
InChI:   InChI=1/C20H15ClN4OS/c1-11-2-3-13(10-15(11)21)24-19(26)18-17(22)14-4-5-16(25-20(14)27-18)12-6-8-23-9-7-12/h2-10H,22H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=97.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.886 g/mol  logS: -6.26726  SlogP: 5.15462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00845672  Sterimol/B1: 2.87483  Sterimol/B2: 3.34607  Sterimol/B3: 4.52733
  Sterimol/B4: 5.19959  Sterimol/L: 20.6379 
 
 Surface and Volume Properties
  Accessible surface: 637.757  Positive charged surface: 339.926  Negative charged surface: 288.093  Volume: 348
  Hydrophobic surface: 517.799  Hydrophilic surface: 119.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.