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PUBCHEM-ZINC06528907

 MMsINC code: MMs03784633
Type: Neutral
Formula: C15H10N2O4S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccccc2C(O)=O)\C(=O)N=C1N
InChI:   InChI=1/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-8-5-6-11(21-8)9-3-1-2-4-10(9)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7+

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Potential Energy
Epot(MMFF94)=69.3625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.321 g/mol  logS: -5.40757  SlogP: 2.5738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10205  Sterimol/B1: 2.20114  Sterimol/B2: 4.06799  Sterimol/B3: 5.43515
  Sterimol/B4: 5.72351  Sterimol/L: 14.7599 
 
 Surface and Volume Properties
  Accessible surface: 505.801  Positive charged surface: 279.97  Negative charged surface: 225.831  Volume: 267.125
  Hydrophobic surface: 266.912  Hydrophilic surface: 238.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03784634
PUBCHEM-ZINC06528907