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PUBCHEM-ZINC06923040

 MMsINC code: MMs03903348
Type: Neutral
Formula: C15H21N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])c(NC2CCCC2)cc1
InChI:   InChI=1/C15H21N3O4S/c19-18(20)15-11-13(23(21,22)17-9-3-4-10-17)7-8-14(15)16-12-5-1-2-6-12/h7-8,11-12,16H,1-6,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.416 g/mol  logS: -3.39343  SlogP: 2.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942531  Sterimol/B1: 2.89028  Sterimol/B2: 3.35053  Sterimol/B3: 4.99758
  Sterimol/B4: 6.26317  Sterimol/L: 15.9561 
 
 Surface and Volume Properties
  Accessible surface: 565.251  Positive charged surface: 349.443  Negative charged surface: 215.808  Volume: 303
  Hydrophobic surface: 428.183  Hydrophilic surface: 137.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.