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PUBCHEM-ZINC06160531

 MMsINC code: MMs03571803
Type: Neutral
Formula: C17H18N4O5S
SMILES:   S(=O)(=O)(NC(C(=O)Nc1cc2[nH]ncc2cc1)CO)c1ccc(OC)cc1
InChI:   InChI=1/C17H18N4O5S/c1-26-13-4-6-14(7-5-13)27(24,25)21-16(10-22)17(23)19-12-3-2-11-9-18-20-15(11)8-12/h2-9,16,21-22H,10H2,1H3,(H,18,20)(H,19,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=86.7921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.42 g/mol  logS: -3.34985  SlogP: 0.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044518  Sterimol/B1: 2.28689  Sterimol/B2: 3.13502  Sterimol/B3: 4.5501
  Sterimol/B4: 7.51566  Sterimol/L: 19.0945 
 
 Surface and Volume Properties
  Accessible surface: 616.546  Positive charged surface: 383.403  Negative charged surface: 227.861  Volume: 332.625
  Hydrophobic surface: 389.297  Hydrophilic surface: 227.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.