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ENAMINE-ZINC05637713

 MMsINC code: MMs01630360
Type: Neutral
Formula: C13H19N3O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])c(NCCOC)cc1
InChI:   InChI=1/C13H19N3O5S/c1-21-9-6-14-12-5-4-11(10-13(12)16(17)18)22(19,20)15-7-2-3-8-15/h4-5,10,14H,2-3,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.377 g/mol  logS: -2.58015  SlogP: 1.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112136  Sterimol/B1: 2.67781  Sterimol/B2: 3.48619  Sterimol/B3: 5.90675
  Sterimol/B4: 6.14944  Sterimol/L: 16.0011 
 
 Surface and Volume Properties
  Accessible surface: 553.966  Positive charged surface: 367.863  Negative charged surface: 186.103  Volume: 286.25
  Hydrophobic surface: 405.683  Hydrophilic surface: 148.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.