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ENAMINE-ZINC03300246

 MMsINC code: MMs01358164
Type: Neutral
Formula: C13H10N2O6S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C13H10N2O6S2/c16-9-2-1-7(5-8(9)15(20)21)6-10-12(19)14(13(22)23-10)4-3-11(17)18/h1-2,5-6,16H,3-4H2,(H,17,18)/b10-6+

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Potential Energy
Epot(MMFF94)=65.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.363 g/mol  logS: -4.54399  SlogP: 1.9763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947198  Sterimol/B1: 2.52416  Sterimol/B2: 4.63583  Sterimol/B3: 5.36111
  Sterimol/B4: 5.42178  Sterimol/L: 14.5635 
 
 Surface and Volume Properties
  Accessible surface: 535.062  Positive charged surface: 228.999  Negative charged surface: 306.063  Volume: 277.375
  Hydrophobic surface: 191.562  Hydrophilic surface: 343.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01358165
ENAMINE-ZINC03300246