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CHEMDIV-ZINC00216008

 MMsINC code: MMs00841851
Type: Neutral
Formula: C15H12N2O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1cc2c(NC=C(C(O)=O)C2=O)cc1
InChI:   InChI=1/C15H12N2O6S/c18-14-11-6-10(3-4-13(11)16-8-12(14)15(19)20)24(21,22)17-7-9-2-1-5-23-9/h1-6,8,17H,7H2,(H,16,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=30.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.335 g/mol  logS: -3.27054  SlogP: 1.6012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100977  Sterimol/B1: 2.38283  Sterimol/B2: 3.79371  Sterimol/B3: 6.13395
  Sterimol/B4: 6.26655  Sterimol/L: 16.3375 
 
 Surface and Volume Properties
  Accessible surface: 549.74  Positive charged surface: 270.23  Negative charged surface: 279.51  Volume: 283.25
  Hydrophobic surface: 298.565  Hydrophilic surface: 251.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00841852
CHEMDIV-ZINC00216008