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PUBCHEM-ZINC05117069

 MMsINC code: MMs03204685
Type: Ionized
Formula: C15H17N4O4S+
SMILES:   S1CC(N=C1c1cccc(O)c1O)C(=O)N(O)CCc1[nH+]c[nH]c1
InChI:   InChI=1/C15H16N4O4S/c20-12-3-1-2-10(13(12)21)14-18-11(7-24-14)15(22)19(23)5-4-9-6-16-8-17-9/h1-3,6,8,11,20-21,23H,4-5,7H2,(H,16,17)/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=62.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.391 g/mol  logS: -2.79542  SlogP: 0.56247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628082  Sterimol/B1: 2.3347  Sterimol/B2: 3.90833  Sterimol/B3: 5.06146
  Sterimol/B4: 5.80377  Sterimol/L: 17.777 
 
 Surface and Volume Properties
  Accessible surface: 583.951  Positive charged surface: 413.65  Negative charged surface: 170.301  Volume: 306.375
  Hydrophobic surface: 302.436  Hydrophilic surface: 281.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03204684
PUBCHEM-ZINC05117069