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ENAMINE-ZINC03502021

 MMsINC code: MMs01477222
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NC(CC)C)=O)c1ccccc1
InChI:   InChI=1/C19H20N2O5S/c1-3-13(2)20-18(22)12-26-19(23)14-9-10-17(16(11-14)21(24)25)27-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H,20,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=96.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -6.43086  SlogP: 3.8175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522909  Sterimol/B1: 2.07678  Sterimol/B2: 5.56426  Sterimol/B3: 5.59267
  Sterimol/B4: 7.20803  Sterimol/L: 17.2473 
 
 Surface and Volume Properties
  Accessible surface: 669.011  Positive charged surface: 369.267  Negative charged surface: 299.744  Volume: 351.25
  Hydrophobic surface: 452.479  Hydrophilic surface: 216.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.