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ASINEX-ZINC04853050

 MMsINC code: MMs00382748
Type: Ionized
Formula: C20H17NO7S-2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1ccc(cc1C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C20H19NO7S/c1-2-28-20(27)15-12-5-3-4-6-14(12)29-17(15)21-16(22)11-8-7-10(18(23)24)9-13(11)19(25)26/h7-9H,2-6H2,1H3,(H,21,22)(H,23,24)(H,25,26)/p-2

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Potential Energy
Epot(MMFF94)=59.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.422 g/mol  logS: -5.57733  SlogP: 0.78284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546552  Sterimol/B1: 2.55741  Sterimol/B2: 3.50442  Sterimol/B3: 4.73327
  Sterimol/B4: 8.97885  Sterimol/L: 17.8369 
 
 Surface and Volume Properties
  Accessible surface: 620.183  Positive charged surface: 351.839  Negative charged surface: 268.344  Volume: 356.625
  Hydrophobic surface: 410.669  Hydrophilic surface: 209.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs00382747
ASINEX-ZINC04853050