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MAYBRIDGE-ZINC04299567

 MMsINC code: MMs02163354
Type: Ionized
Formula: C18H16NO5S-
SMILES:   s1c(C)c(-c2ccccc2)c(C(OCC)=O)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C18H17NO5S/c1-3-24-18(23)16-15(12-7-5-4-6-8-12)11(2)25-17(16)19-13(20)9-10-14(21)22/h4-10H,3H2,1-2H3,(H,19,20)(H,21,22)/p-1/b10-9+

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Potential Energy
Epot(MMFF94)=34.7612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -5.7628  SlogP: 2.14482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601568  Sterimol/B1: 2.56545  Sterimol/B2: 2.80748  Sterimol/B3: 4.50296
  Sterimol/B4: 9.92763  Sterimol/L: 17.9722 
 
 Surface and Volume Properties
  Accessible surface: 593.912  Positive charged surface: 322.939  Negative charged surface: 270.974  Volume: 325.625
  Hydrophobic surface: 398.73  Hydrophilic surface: 195.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02163353
MAYBRIDGE-ZINC04299567