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ENAMINE-ZINC06821862

 MMsINC code: MMs01700308
Type: Neutral
Formula: C13H17N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])c(NCC=C)cc1
InChI:   InChI=1/C13H17N3O4S/c1-2-7-14-12-6-5-11(10-13(12)16(17)18)21(19,20)15-8-3-4-9-15/h2,5-6,10,14H,1,3-4,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.362 g/mol  logS: -2.93374  SlogP: 1.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111466  Sterimol/B1: 2.54358  Sterimol/B2: 3.04236  Sterimol/B3: 5.66642
  Sterimol/B4: 7.14052  Sterimol/L: 15.6062 
 
 Surface and Volume Properties
  Accessible surface: 529.595  Positive charged surface: 295.76  Negative charged surface: 233.834  Volume: 272
  Hydrophobic surface: 331.467  Hydrophilic surface: 198.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.