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VITASM-ZINC03029819

 MMsINC code: MMs03951752
Type: Neutral
Formula: C15H10N2O4S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)NC1=N
InChI:   InChI=1/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-

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Potential Energy
Epot(MMFF94)=29.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.321 g/mol  logS: -5.40757  SlogP: 2.78347  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.29495e-07  Sterimol/B1: 2.17696  Sterimol/B2: 2.19304  Sterimol/B3: 4.68921
  Sterimol/B4: 6.21301  Sterimol/L: 16.3814 
 
 Surface and Volume Properties
  Accessible surface: 517.916  Positive charged surface: 266.536  Negative charged surface: 251.381  Volume: 268.125
  Hydrophobic surface: 250.194  Hydrophilic surface: 267.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03951753
VITASM-ZINC03029819