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ASINEX-ZINC00790571

 MMsINC code: MMs00164748
Type: Neutral
Formula: C20H17NO6S
SMILES:   s1c2c(c(C(OC)=O)c1NC(=O)c1oc3c(c1)cccc3)C(CC2)C(OC)=O
InChI:   InChI=1/C20H17NO6S/c1-25-19(23)11-7-8-14-15(11)16(20(24)26-2)18(28-14)21-17(22)13-9-10-5-3-4-6-12(10)27-13/h3-6,9,11H,7-8H2,1-2H3,(H,21,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=112.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.423 g/mol  logS: -6.15618  SlogP: 3.73597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198553  Sterimol/B1: 2.09187  Sterimol/B2: 3.42694  Sterimol/B3: 3.54622
  Sterimol/B4: 8.68836  Sterimol/L: 19.0424 
 
 Surface and Volume Properties
  Accessible surface: 645.851  Positive charged surface: 421.098  Negative charged surface: 219.301  Volume: 348.625
  Hydrophobic surface: 550.521  Hydrophilic surface: 95.33
 
 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.