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ENAMINE-ZINC05443777

 MMsINC code: MMs01613420
Type: Neutral
Formula: C16H17N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(cc1)C
InChI:   InChI=1/C16H17N3O5S/c1-11-4-9-14(25(23,24)18(2)3)10-15(11)17-16(20)12-5-7-13(8-6-12)19(21)22/h4-10H,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=84.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.394 g/mol  logS: -4.21913  SlogP: 2.40582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351031  Sterimol/B1: 2.12291  Sterimol/B2: 2.62974  Sterimol/B3: 4.52061
  Sterimol/B4: 8.82958  Sterimol/L: 17.2208 
 
 Surface and Volume Properties
  Accessible surface: 581.736  Positive charged surface: 312.622  Negative charged surface: 269.113  Volume: 313.25
  Hydrophobic surface: 419.265  Hydrophilic surface: 162.471
 
 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: no related molecules available.