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ASINEX-ZINC04891883

 MMsINC code: MMs00396148
Type: Neutral
Formula: C12H17N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C12H17N3O4S/c1-10-3-4-11(15(16)17)9-12(10)20(18,19)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.351 g/mol  logS: -2.29587  SlogP: 0.83932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814125  Sterimol/B1: 2.44762  Sterimol/B2: 3.01362  Sterimol/B3: 4.10364
  Sterimol/B4: 7.09148  Sterimol/L: 14.727 
 
 Surface and Volume Properties
  Accessible surface: 481.639  Positive charged surface: 287.265  Negative charged surface: 194.374  Volume: 256.125
  Hydrophobic surface: 346.365  Hydrophilic surface: 135.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00396149
ASINEX-ZINC04891883