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PUBCHEM-ZINC06908715

 MMsINC code: MMs03899004
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S1(=O)(=O)CC(NC(=O)c2n[nH]c(c2)-c2cc(C)c(cc2O)C)CC1
InChI:   InChI=1/C16H19N3O4S/c1-9-5-12(15(20)6-10(9)2)13-7-14(19-18-13)16(21)17-11-3-4-24(22,23)8-11/h5-7,11,20H,3-4,8H2,1-2H3,(H,17,21)(H,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=73.5209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.56282  SlogP: 1.31604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219165  Sterimol/B1: 2.29509  Sterimol/B2: 2.82002  Sterimol/B3: 3.93636
  Sterimol/B4: 6.07534  Sterimol/L: 18.4265 
 
 Surface and Volume Properties
  Accessible surface: 591.137  Positive charged surface: 338.598  Negative charged surface: 252.54  Volume: 307.375
  Hydrophobic surface: 372.831  Hydrophilic surface: 218.306
 
 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.