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ENAMINE-ZINC06784882

 MMsINC code: MMs01695972
Type: Neutral
Formula: C13H13N3O5S2
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)NC(C)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C13H13N3O5S2/c1-8(9-2-4-10(5-3-9)23(14,20)21)15-13(17)11-6-7-12(22-11)16(18)19/h2-8H,1H3,(H,15,17)(H2,14,20,21)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.395 g/mol  logS: -4.76089  SlogP: 1.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052415  Sterimol/B1: 2.13849  Sterimol/B2: 2.319  Sterimol/B3: 5.04982
  Sterimol/B4: 7.95394  Sterimol/L: 17.0333 
 
 Surface and Volume Properties
  Accessible surface: 564.594  Positive charged surface: 232.757  Negative charged surface: 331.836  Volume: 284.875
  Hydrophobic surface: 292.06  Hydrophilic surface: 272.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01695973
ENAMINE-ZINC06784882