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CHEMBRIDGE-ZINC04600020

 MMsINC code: MMs00772640
Type: Ionized
Formula: C20H16NO7S-
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(ccc2C)C(=O)[O-])\C(=O)N(CC(OCC)=O)C1=
O
InChI:   InChI=1/C20H17NO7S/c1-3-27-17(22)10-21-18(23)16(29-20(21)26)9-13-6-7-15(28-13)14-8-12(19(24)25)5-4-11(14)2/h4-9H,3,10H2,1-2H3,(H,24,25)/p-1/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.414 g/mol  logS: -6.57057  SlogP: 2.21792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0803782  Sterimol/B1: 2.11433  Sterimol/B2: 3.07545  Sterimol/B3: 5.10652
  Sterimol/B4: 9.13186  Sterimol/L: 17.9397 
 
 Surface and Volume Properties
  Accessible surface: 660.074  Positive charged surface: 341.25  Negative charged surface: 318.825  Volume: 358.875
  Hydrophobic surface: 402.847  Hydrophilic surface: 257.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00772639
CHEMBRIDGE-ZINC04600020