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CHEMDIV-ZINC06767743

 MMsINC code: MMs01017341
Type: Neutral
Formula: C19H22ClN5OS
SMILES:   Clc1ccccc1COc1ccc(cc1)CNCCCSc1nnnn1C
InChI:   InChI=1/C19H22ClN5OS/c1-25-19(22-23-24-25)27-12-4-11-21-13-15-7-9-17(10-8-15)26-14-16-5-2-3-6-18(16)20/h2-3,5-10,21H,4,11-14H2,1H3

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Potential Energy
Epot(MMFF94)=65.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.938 g/mol  logS: -5.14179  SlogP: 4.6065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325065  Sterimol/B1: 2.20613  Sterimol/B2: 3.28681  Sterimol/B3: 5.37158
  Sterimol/B4: 6.58097  Sterimol/L: 23.9216 
 
 Surface and Volume Properties
  Accessible surface: 713.601  Positive charged surface: 403.408  Negative charged surface: 275.295  Volume: 378.25
  Hydrophobic surface: 602.529  Hydrophilic surface: 111.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01017342
CHEMDIV-ZINC06767743