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ENAMINE-ZINC04835305

 MMsINC code: MMs01555432
Type: Neutral
Formula: C17H18ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)CSc2ncccc2)cc1
InChI:   InChI=1/C17H18ClN3O3S2/c18-14-4-6-15(7-5-14)26(23,24)21-11-9-20(10-12-21)17(22)13-25-16-3-1-2-8-19-16/h1-8H,9-13H2

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Potential Energy
Epot(MMFF94)=67.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.934 g/mol  logS: -4.11701  SlogP: 2.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609058  Sterimol/B1: 3.44232  Sterimol/B2: 4.18163  Sterimol/B3: 5.19217
  Sterimol/B4: 5.77591  Sterimol/L: 19.2565 
 
 Surface and Volume Properties
  Accessible surface: 640.157  Positive charged surface: 348.708  Negative charged surface: 291.449  Volume: 351.375
  Hydrophobic surface: 511.885  Hydrophilic surface: 128.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.