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CHEMBRIDGE-ZINC02907997

 MMsINC code: MMs00740520
Type: Neutral
Formula: C17H11NO6S2
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)/b13-7+

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Potential Energy
Epot(MMFF94)=65.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -6.34994  SlogP: 2.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198524  Sterimol/B1: 2.92492  Sterimol/B2: 3.29988  Sterimol/B3: 5.32089
  Sterimol/B4: 6.80287  Sterimol/L: 17.2331 
 
 Surface and Volume Properties
  Accessible surface: 589.676  Positive charged surface: 264.446  Negative charged surface: 325.23  Volume: 321.25
  Hydrophobic surface: 274.527  Hydrophilic surface: 315.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00740521
CHEMBRIDGE-ZINC02907997