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ACROSORGANICS-ZINC02567695

 MMsINC code: MMs00014470
Type: Neutral
Formula: C21H18N2O4S
SMILES:   s1cc(nc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C21H18N2O4S/c24-20(25)19(9-13-11-28-12-22-13)23-21(26)27-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,11-12,18-19H,9-10H2,(H,23,26)(H,24,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=73.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -4.9404  SlogP: 3.67747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059855  Sterimol/B1: 3.69637  Sterimol/B2: 3.97642  Sterimol/B3: 4.15682
  Sterimol/B4: 7.54745  Sterimol/L: 15.8361 
 
 Surface and Volume Properties
  Accessible surface: 645.603  Positive charged surface: 356.001  Negative charged surface: 279.588  Volume: 357.25
  Hydrophobic surface: 481.044  Hydrophilic surface: 164.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00014471
ACROSORGANICS-ZINC02567695