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CHEMDIV-ZINC06752331

 MMsINC code: MMs01015492
Type: Tautomer
Formula: C21H18ClN3S
SMILES:   Clc1ccccc1Cn1c2c(nc1SCc1ccccc1C)ccnc2
InChI:   InChI=1/C21H18ClN3S/c1-15-6-2-3-8-17(15)14-26-21-24-19-10-11-23-12-20(19)25(21)13-16-7-4-5-9-18(16)22/h2-12H,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.915 g/mol  logS: -6.8076  SlogP: 6.26652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116136  Sterimol/B1: 2.31564  Sterimol/B2: 5.76104  Sterimol/B3: 5.84203
  Sterimol/B4: 6.46183  Sterimol/L: 15.4584 
 
 Surface and Volume Properties
  Accessible surface: 605.286  Positive charged surface: 348.936  Negative charged surface: 256.349  Volume: 357.75
  Hydrophobic surface: 537.325  Hydrophilic surface: 67.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01015491
CHEMDIV-ZINC06752331