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NCID-ZINC05540594

 MMsINC code: MMs02471691
Type: Neutral
Formula: C16H18N4O9S
SMILES:   S(OC1C(O)C(OC1CO)N1C=C([N+](=O)[O-])C(=NC1=O)N)(=O)(=O)c1ccc
(cc1)C
InChI:   InChI=1/C16H18N4O9S/c1-8-2-4-9(5-3-8)30(26,27)29-13-11(7-21)28-15(12(13)22)19-6-10(20(24)25)14(17)18-16(19)23/h2-6,11-13,15,21-22H,7H2,1H3,(H2,17,18,23)/t11-,12+,13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=101.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.405 g/mol  logS: -3.76472  SlogP: -0.94208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100564  Sterimol/B1: 2.53228  Sterimol/B2: 3.11683  Sterimol/B3: 4.27969
  Sterimol/B4: 10.1726  Sterimol/L: 14.7479 
 
 Surface and Volume Properties
  Accessible surface: 617.588  Positive charged surface: 324.621  Negative charged surface: 292.967  Volume: 345.125
  Hydrophobic surface: 279.699  Hydrophilic surface: 337.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.