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COMGENEX-ZINC04572943

 MMsINC code: MMs01148001
Type: Neutral
Formula: C15H16ClN3O3S
SMILES:   Clc1ccc(cc1)C(=O)N(CC(=O)Nc1sccn1)CCOC
InChI:   InChI=1/C15H16ClN3O3S/c1-22-8-7-19(10-13(20)18-15-17-6-9-23-15)14(21)11-2-4-12(16)5-3-11/h2-6,9H,7-8,10H2,1H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=94.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.83 g/mol  logS: -3.76975  SlogP: 2.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807791  Sterimol/B1: 2.62598  Sterimol/B2: 3.14685  Sterimol/B3: 4.19471
  Sterimol/B4: 9.36152  Sterimol/L: 15.5154 
 
 Surface and Volume Properties
  Accessible surface: 577.172  Positive charged surface: 343.668  Negative charged surface: 233.505  Volume: 310.625
  Hydrophobic surface: 489.558  Hydrophilic surface: 87.614
 
 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.