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COMGENEX-ZINC04588205

 MMsINC code: MMs01149623
Type: Neutral
Formula: C16H17Cl2N3O3S
SMILES:   Clc1cc(ccc1Cl)C(=O)N(CCCOC)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H17Cl2N3O3S/c1-24-7-2-6-21(10-14(22)20-16-19-5-8-25-16)15(23)11-3-4-12(17)13(18)9-11/h3-5,8-9H,2,6-7,10H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=87.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.302 g/mol  logS: -4.70581  SlogP: 3.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613775  Sterimol/B1: 2.85163  Sterimol/B2: 3.79706  Sterimol/B3: 5.12611
  Sterimol/B4: 9.24876  Sterimol/L: 15.7039 
 
 Surface and Volume Properties
  Accessible surface: 638.797  Positive charged surface: 356.198  Negative charged surface: 282.599  Volume: 340.25
  Hydrophobic surface: 539.064  Hydrophilic surface: 99.733
 
 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.