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ENAMINE-ZINC05688362

 MMsINC code: MMs01633142
Type: Neutral
Formula: C16H24N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc([N+](=O)[O-])c(NC2CCCC2)cc1
InChI:   InChI=1/C16H24N4O4S/c1-18-8-10-19(11-9-18)25(23,24)14-6-7-15(16(12-14)20(21)22)17-13-4-2-3-5-13/h6-7,12-13,17H,2-5,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.458 g/mol  logS: -2.88778  SlogP: 1.8854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610069  Sterimol/B1: 2.69925  Sterimol/B2: 3.3176  Sterimol/B3: 5.61629
  Sterimol/B4: 6.43627  Sterimol/L: 17.8097 
 
 Surface and Volume Properties
  Accessible surface: 598.838  Positive charged surface: 407.417  Negative charged surface: 191.42  Volume: 332.125
  Hydrophobic surface: 463.235  Hydrophilic surface: 135.603
 
 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


MMs01633143
ENAMINE-ZINC05688362