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ENAMINE-ZINC04138189

 MMsINC code: MMs01531534
Type: Neutral
Formula: C15H23N5O4S
SMILES:   S(=O)(=O)(N(C)C)N1CCN(CC1)c1cc(NC2CC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C15H23N5O4S/c1-17(2)25(23,24)19-9-7-18(8-10-19)13-5-6-15(20(21)22)14(11-13)16-12-3-4-12/h5-6,11-12,16H,3-4,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.446 g/mol  logS: -2.25711  SlogP: 1.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430104  Sterimol/B1: 3.21331  Sterimol/B2: 3.46179  Sterimol/B3: 3.77183
  Sterimol/B4: 7.399  Sterimol/L: 16.4819 
 
 Surface and Volume Properties
  Accessible surface: 602.637  Positive charged surface: 400.448  Negative charged surface: 202.189  Volume: 330
  Hydrophobic surface: 415.259  Hydrophilic surface: 187.378
 
 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.