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ASINEX-ZINC02901178

 MMsINC code: MMs00280677
Type: Neutral
Formula: C11H17N3O4S
SMILES:   S(=O)(=O)(NCCCN(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H17N3O4S/c1-13(2)9-3-8-12-19(17,18)11-6-4-10(5-7-11)14(15)16/h4-7,12H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.34 g/mol  logS: -2.11275  SlogP: 0.8248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650377  Sterimol/B1: 2.909  Sterimol/B2: 2.9309  Sterimol/B3: 4.20342
  Sterimol/B4: 7.12857  Sterimol/L: 15.5034 
 
 Surface and Volume Properties
  Accessible surface: 509.435  Positive charged surface: 310.026  Negative charged surface: 199.408  Volume: 254.75
  Hydrophobic surface: 342.535  Hydrophilic surface: 166.9
 
 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


MMs00280678
ASINEX-ZINC02901178