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ENAMINE-ZINC05258817

 MMsINC code: MMs01603050
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c2n(nc(c2cc1C(=O)NC1CCS(=O)(=O)C1)C)-c1ccccc1
InChI:   InChI=1/C17H17N3O3S2/c1-11-14-9-15(16(21)18-12-7-8-25(22,23)10-12)24-17(14)20(19-11)13-5-3-2-4-6-13/h2-6,9,12H,7-8,10H2,1H3,(H,18,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=82.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -4.87794  SlogP: 2.31232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364546  Sterimol/B1: 1.969  Sterimol/B2: 3.52189  Sterimol/B3: 3.65901
  Sterimol/B4: 9.67597  Sterimol/L: 17.4793 
 
 Surface and Volume Properties
  Accessible surface: 607.81  Positive charged surface: 302.409  Negative charged surface: 299.724  Volume: 325.75
  Hydrophobic surface: 480.625  Hydrophilic surface: 127.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.