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ASINEX-ZINC00633671

 MMsINC code: MMs00143850
Type: Neutral
Formula: C20H19NO6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C20H19NO6S/c1-4-25-19(23)15-11(3)16(20(24)26-5-2)28-18(15)21-17(22)14-10-12-8-6-7-9-13(12)27-14/h6-10H,4-5H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=83.4777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.439 g/mol  logS: -6.6494  SlogP: 4.40842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256661  Sterimol/B1: 2.1244  Sterimol/B2: 2.42977  Sterimol/B3: 4.90743
  Sterimol/B4: 11.1318  Sterimol/L: 18.6098 
 
 Surface and Volume Properties
  Accessible surface: 696.453  Positive charged surface: 416.287  Negative charged surface: 274.659  Volume: 356.375
  Hydrophobic surface: 541.362  Hydrophilic surface: 155.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.