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ASINEX-ZINC04976942

 MMsINC code: MMs00420549
Type: Neutral
Formula: C14H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc([N+](=O)[O-])ccc1C(C)C
InChI:   InChI=1/C14H21N3O4S/c1-11(2)13-5-4-12(17(18)19)10-14(13)22(20,21)16-8-6-15(3)7-9-16/h4-5,10-11H,6-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.405 g/mol  logS: -3.32631  SlogP: 1.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113754  Sterimol/B1: 2.38048  Sterimol/B2: 3.2426  Sterimol/B3: 4.25038
  Sterimol/B4: 8.6427  Sterimol/L: 14.4338 
 
 Surface and Volume Properties
  Accessible surface: 518.045  Positive charged surface: 321.492  Negative charged surface: 196.553  Volume: 296.375
  Hydrophobic surface: 354.203  Hydrophilic surface: 163.842
 
 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


MMs00420550
ASINEX-ZINC04976942