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PUBCHEM-ZINC06908713

 MMsINC code: MMs03899002
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S1(=O)(=O)CC(NC(=O)c2n[nH]c(c2)-c2cc(cc(C)c2O)C)CC1
InChI:   InChI=1/C16H19N3O4S/c1-9-5-10(2)15(20)12(6-9)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)=62.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.24937  SlogP: 1.31604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239791  Sterimol/B1: 2.15319  Sterimol/B2: 2.98958  Sterimol/B3: 3.70964
  Sterimol/B4: 7.27632  Sterimol/L: 17.8304 
 
 Surface and Volume Properties
  Accessible surface: 599.313  Positive charged surface: 353.959  Negative charged surface: 245.354  Volume: 307.875
  Hydrophobic surface: 389.023  Hydrophilic surface: 210.29
 
 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.