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OTAVA-ZINC05414549

 MMsINC code: MMs02597079
Type: Neutral
Formula: C16H16ClN3OS
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)ncnc2NCCCOC
InChI:   InChI=1/C16H16ClN3OS/c1-21-8-2-7-18-15-14-13(9-22-16(14)20-10-19-15)11-3-5-12(17)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=56.3187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.843 g/mol  logS: -6.16547  SlogP: 4.4601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592317  Sterimol/B1: 2.98068  Sterimol/B2: 3.43658  Sterimol/B3: 6.48437
  Sterimol/B4: 6.91835  Sterimol/L: 15.3362 
 
 Surface and Volume Properties
  Accessible surface: 558.784  Positive charged surface: 336.213  Negative charged surface: 217.461  Volume: 304
  Hydrophobic surface: 469.059  Hydrophilic surface: 89.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.