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ENAMINE-ZINC06788156

 MMsINC code: MMs01697997
Type: Neutral
Formula: C14H21N3O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])c(NCCOCCO)cc1
InChI:   InChI=1/C14H21N3O6S/c18-8-10-23-9-5-15-13-4-3-12(11-14(13)17(19)20)24(21,22)16-6-1-2-7-16/h3-4,11,15,18H,1-2,5-10H2

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Potential Energy
Epot(MMFF94)=77.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.403 g/mol  logS: -2.37761  SlogP: 0.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106467  Sterimol/B1: 2.43843  Sterimol/B2: 2.63068  Sterimol/B3: 6.43375
  Sterimol/B4: 6.65755  Sterimol/L: 16.4819 
 
 Surface and Volume Properties
  Accessible surface: 609.468  Positive charged surface: 404.64  Negative charged surface: 204.828  Volume: 310.125
  Hydrophobic surface: 411.097  Hydrophilic surface: 198.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.