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COMGENEX-ZINC04489948

 MMsINC code: MMs01141421
Type: Neutral
Formula: C19H25ClN4O2S
SMILES:   Clc1nc(SCc2ccc(cc2)C(=O)NCCOC)nc(N(CCC)C)c1
InChI:   InChI=1/C19H25ClN4O2S/c1-4-10-24(2)17-12-16(20)22-19(23-17)27-13-14-5-7-15(8-6-14)18(25)21-9-11-26-3/h5-8,12H,4,9-11,13H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=34.1612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.954 g/mol  logS: -5.78075  SlogP: 3.9111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340493  Sterimol/B1: 4.02669  Sterimol/B2: 4.47002  Sterimol/B3: 5.41385
  Sterimol/B4: 5.68141  Sterimol/L: 22.3253 
 
 Surface and Volume Properties
  Accessible surface: 740.497  Positive charged surface: 493.213  Negative charged surface: 247.284  Volume: 388.25
  Hydrophobic surface: 587.107  Hydrophilic surface: 153.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.