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OTAVA-ZINC05014313

 MMsINC code: MMs02587212
Type: Neutral
Formula: C19H17NO5S
SMILES:   s1c2c(CCC2)c(C(OC)=O)c1NC(=O)C1OC(=O)c2c(C1)cccc2
InChI:   InChI=1/C19H17NO5S/c1-24-19(23)15-12-7-4-8-14(12)26-17(15)20-16(21)13-9-10-5-2-3-6-11(10)18(22)25-13/h2-3,5-6,13H,4,7-9H2,1H3,(H,20,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=122.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -4.86724  SlogP: 2.74351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356993  Sterimol/B1: 2.13372  Sterimol/B2: 3.40724  Sterimol/B3: 3.59916
  Sterimol/B4: 8.66402  Sterimol/L: 18.0669 
 
 Surface and Volume Properties
  Accessible surface: 614.357  Positive charged surface: 382.253  Negative charged surface: 232.105  Volume: 328.75
  Hydrophobic surface: 489.403  Hydrophilic surface: 124.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.