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ENAMINE-ZINC05637890

 MMsINC code: MMs01630456
Type: Neutral
Formula: C13H18N4O5S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(NCCCN2CCCC2=O)cc1
InChI:   InChI=1/C13H18N4O5S/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,(H2,14,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.376 g/mol  logS: -2.69906  SlogP: 0.6666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425271  Sterimol/B1: 2.50164  Sterimol/B2: 3.71642  Sterimol/B3: 3.75025
  Sterimol/B4: 6.63004  Sterimol/L: 17.6831 
 
 Surface and Volume Properties
  Accessible surface: 571.413  Positive charged surface: 328.413  Negative charged surface: 243  Volume: 289.125
  Hydrophobic surface: 314.77  Hydrophilic surface: 256.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01630457
ENAMINE-ZINC05637890