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CHEMDIV-ZINC06929171

 MMsINC code: MMs01063691
Type: Neutral
Formula: C17H20N2O4S
SMILES:   S(=O)(=O)(N(Cc1occc1)C)c1cc2CC(N(c2cc1)C(=O)C)C
InChI:   InChI=1/C17H20N2O4S/c1-12-9-14-10-16(6-7-17(14)19(12)13(2)20)24(21,22)18(3)11-15-5-4-8-23-15/h4-8,10,12H,9,11H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=64.7839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -3.43245  SlogP: 2.66417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140119  Sterimol/B1: 3.34271  Sterimol/B2: 3.71191  Sterimol/B3: 4.35231
  Sterimol/B4: 6.57543  Sterimol/L: 13.8812 
 
 Surface and Volume Properties
  Accessible surface: 535.119  Positive charged surface: 317.343  Negative charged surface: 217.776  Volume: 318.5
  Hydrophobic surface: 411.238  Hydrophilic surface: 123.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.