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OTAVA-ZINC00126317

 MMsINC code: MMs02554276
Type: Neutral
Formula: C15H14N2O4S
SMILES:   S1\C(=C/c2ccc(cc2)C(O)=O)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C15H14N2O4S/c18-13-12(9-10-1-3-11(4-2-10)14(19)20)22-15(16-13)17-5-7-21-8-6-17/h1-4,9H,5-8H2,(H,19,20)/b12-9-

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Potential Energy
Epot(MMFF94)=88.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.353 g/mol  logS: -3.34032  SlogP: 1.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301961  Sterimol/B1: 2.67531  Sterimol/B2: 3.60831  Sterimol/B3: 4.04981
  Sterimol/B4: 6.3562  Sterimol/L: 16.5324 
 
 Surface and Volume Properties
  Accessible surface: 530.799  Positive charged surface: 339.351  Negative charged surface: 191.448  Volume: 278.875
  Hydrophobic surface: 318.615  Hydrophilic surface: 212.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02554277
OTAVA-ZINC00126317