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ASINEX-ZINC00276415

 MMsINC code: MMs00106110
Type: Neutral
Formula: C18H15NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CCCC3=O)c1ccccc1
InChI:   InChI=1/C18H15NO4S/c20-15-7-4-8-17-18(15)14-11-12(9-10-16(14)23-17)19-24(21,22)13-5-2-1-3-6-13/h1-3,5-6,9-11,19H,4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.387 g/mol  logS: -5.21744  SlogP: 3.75257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145122  Sterimol/B1: 2.42932  Sterimol/B2: 3.17921  Sterimol/B3: 5.27181
  Sterimol/B4: 7.02344  Sterimol/L: 14.15 
 
 Surface and Volume Properties
  Accessible surface: 547.406  Positive charged surface: 300.047  Negative charged surface: 241.775  Volume: 298.125
  Hydrophobic surface: 418.114  Hydrophilic surface: 129.292
 
 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.