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PUBCHEM-ZINC03870752

 MMsINC code: MMs03079853
Type: Ionized
Formula: C13H11N2O5S3-
SMILES:   s1c2S(=O)(=O)N(C=Cc2cc1S(=O)([O-])=[NH])c1cc(OC)ccc1
InChI:   InChI=1/C13H11N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H-,14,16,17)/q-1

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Potential Energy
Epot(MMFF94)=69.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.438 g/mol  logS: -4.09492  SlogP: 1.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756461  Sterimol/B1: 2.41677  Sterimol/B2: 3.06177  Sterimol/B3: 4.69354
  Sterimol/B4: 5.60349  Sterimol/L: 16.6577 
 
 Surface and Volume Properties
  Accessible surface: 546.837  Positive charged surface: 248.114  Negative charged surface: 298.723  Volume: 285.875
  Hydrophobic surface: 368.061  Hydrophilic surface: 178.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs03079852
PUBCHEM-ZINC03870752