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ASINEX-ZINC04499366

 MMsINC code: MMs00343723
Type: Neutral
Formula: C11H18N4O4S
SMILES:   S(=O)(=O)(N(C)C)NCCCNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H18N4O4S/c1-14(2)20(18,19)13-9-3-8-12-10-4-6-11(7-5-10)15(16)17/h4-7,12-13H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.355 g/mol  logS: -1.75467  SlogP: 0.7928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329747  Sterimol/B1: 2.33936  Sterimol/B2: 4.00701  Sterimol/B3: 4.16286
  Sterimol/B4: 5.25147  Sterimol/L: 17.627 
 
 Surface and Volume Properties
  Accessible surface: 542.777  Positive charged surface: 334.923  Negative charged surface: 207.854  Volume: 265.625
  Hydrophobic surface: 359.228  Hydrophilic surface: 183.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.