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ASINEX-ZINC04951034

 MMsINC code: MMs00411432
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S(=O)(=O)(N\N=C(/C(CC(O)=O)(C)C)\C)c1ccc(cc1)C
InChI:   InChI=1/C14H20N2O4S/c1-10-5-7-12(8-6-10)21(19,20)16-15-11(2)14(3,4)9-13(17)18/h5-8,16H,9H2,1-4H3,(H,17,18)/b15-11-

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Potential Energy
Epot(MMFF94)=115.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -2.68804  SlogP: 2.15012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133165  Sterimol/B1: 2.54463  Sterimol/B2: 3.58241  Sterimol/B3: 5.62732
  Sterimol/B4: 6.12015  Sterimol/L: 16.0685 
 
 Surface and Volume Properties
  Accessible surface: 537.816  Positive charged surface: 295.914  Negative charged surface: 241.902  Volume: 283.125
  Hydrophobic surface: 352.14  Hydrophilic surface: 185.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00411433
ASINEX-ZINC04951034