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ENAMINE-ZINC05637890

 MMsINC code: MMs01630457
Type: Ionized
Formula: C13H17N4O5S-
SMILES:   S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(NCCCN2CCCC2=O)cc1
InChI:   InChI=1/C13H17N4O5S/c14-23(21,22)10-4-5-11(12(9-10)17(19)20)15-6-2-8-16-7-1-3-13(16)18/h4-5,9,15H,1-3,6-8H2,(H-,14,21,22)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.368 g/mol  logS: -2.72345  SlogP: 0.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396768  Sterimol/B1: 2.49425  Sterimol/B2: 3.60461  Sterimol/B3: 3.82432
  Sterimol/B4: 6.67891  Sterimol/L: 17.5761 
 
 Surface and Volume Properties
  Accessible surface: 565  Positive charged surface: 298.738  Negative charged surface: 266.263  Volume: 286.75
  Hydrophobic surface: 336.255  Hydrophilic surface: 228.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs01630456
ENAMINE-ZINC05637890