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MAYBRIDGE-ZINC02560023

 MMsINC code: MMs02159691
Type: Neutral
Formula: C19H17NO4S
SMILES:   S1CC(N(C1)C(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C19H17NO4S/c21-18(22)17-10-25-11-20(17)19(23)24-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=78.6217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -4.82871  SlogP: 3.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667999  Sterimol/B1: 3.33221  Sterimol/B2: 3.76495  Sterimol/B3: 3.76859
  Sterimol/B4: 7.9994  Sterimol/L: 15.6819 
 
 Surface and Volume Properties
  Accessible surface: 581.822  Positive charged surface: 324.148  Negative charged surface: 247.294  Volume: 321
  Hydrophobic surface: 423.341  Hydrophilic surface: 158.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02159692
MAYBRIDGE-ZINC02560023