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ASINEX-ZINC06680852

 MMsINC code: MMs00444552
Type: Neutral
Formula: C17H18N2O6S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C17H18N2O6S2/c1-11-2-3-12(17(21)22)8-14(11)18-16(20)15-9-13(10-26-15)27(23,24)19-4-6-25-7-5-19/h2-3,8-10H,4-7H2,1H3,(H,18,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=80.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.471 g/mol  logS: -3.49645  SlogP: 2.02792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489375  Sterimol/B1: 2.11747  Sterimol/B2: 2.81791  Sterimol/B3: 5.11998
  Sterimol/B4: 8.0978  Sterimol/L: 17.6047 
 
 Surface and Volume Properties
  Accessible surface: 629.453  Positive charged surface: 361.1  Negative charged surface: 268.353  Volume: 341.625
  Hydrophobic surface: 433.926  Hydrophilic surface: 195.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00444553
ASINEX-ZINC06680852