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IBS-ZINC05462725

 MMsINC code: MMs01950924
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S1(=O)(=O)CC(NC(=O)c2[nH]nc(c2)-c2cc(ccc2O)CC)CC1
InChI:   InChI=1/C16H19N3O4S/c1-2-10-3-4-15(20)12(7-10)13-8-14(19-18-13)16(21)17-11-5-6-24(22,23)9-11/h3-4,7-8,11,20H,2,5-6,9H2,1H3,(H,17,21)(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=50.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.60412  SlogP: 1.26157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309371  Sterimol/B1: 2.25033  Sterimol/B2: 2.8735  Sterimol/B3: 4.47578
  Sterimol/B4: 6.40133  Sterimol/L: 18.1264 
 
 Surface and Volume Properties
  Accessible surface: 595.011  Positive charged surface: 346.189  Negative charged surface: 248.822  Volume: 306
  Hydrophobic surface: 358.403  Hydrophilic surface: 236.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.