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ASINEX-ZINC03635882

 MMsINC code: MMs00289259
Type: Neutral
Formula: C19H18N2O4S
SMILES:   S1C(N(CC(O)=O)c2cc(ccc2)C)C(=O)N(c2ccc(cc2)C)C1=O
InChI:   InChI=1/C19H18N2O4S/c1-12-6-8-14(9-7-12)21-17(24)18(26-19(21)25)20(11-16(22)23)15-5-3-4-13(2)10-15/h3-10,18H,11H2,1-2H3,(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -5.61113  SlogP: 3.42054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115586  Sterimol/B1: 2.22859  Sterimol/B2: 4.57273  Sterimol/B3: 5.68287
  Sterimol/B4: 6.98351  Sterimol/L: 16.9715 
 
 Surface and Volume Properties
  Accessible surface: 594.019  Positive charged surface: 311.639  Negative charged surface: 282.38  Volume: 335.125
  Hydrophobic surface: 419.467  Hydrophilic surface: 174.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00289260
ASINEX-ZINC03635882