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CHEMBRIDGE-ZINC02907997

 MMsINC code: MMs00740521
Type: Ionized
Formula: C17H9NO6S2-2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N(CC(=O)[O-])C1=
S
InChI:   InChI=1/C17H11NO6S2/c19-14(20)8-18-15(21)13(26-17(18)25)7-11-5-6-12(24-11)9-1-3-10(4-2-9)16(22)23/h1-7H,8H2,(H,19,20)(H,22,23)/p-2/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.392 g/mol  logS: -6.87084  SlogP: 0.2612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045095  Sterimol/B1: 3.25961  Sterimol/B2: 3.68929  Sterimol/B3: 5.0226
  Sterimol/B4: 6.50448  Sterimol/L: 17.2371 
 
 Surface and Volume Properties
  Accessible surface: 587.98  Positive charged surface: 212.514  Negative charged surface: 375.466  Volume: 314
  Hydrophobic surface: 279.225  Hydrophilic surface: 308.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs00740520
CHEMBRIDGE-ZINC02907997