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PUBCHEM-ZINC06910950

 MMsINC code: MMs03900759
Type: Neutral
Formula: C19H24N4O4S
SMILES:   s1cccc1C(N(C)C)CNC(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)cc1
InChI:   InChI=1/C19H24N4O4S/c1-21(2)17(18-4-3-11-28-18)13-20-19(24)14-5-6-15(16(12-14)23(25)26)22-7-9-27-10-8-22/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,20,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=198.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -4.01259  SlogP: 2.6211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550679  Sterimol/B1: 2.34207  Sterimol/B2: 3.73008  Sterimol/B3: 3.93273
  Sterimol/B4: 8.16942  Sterimol/L: 18.824 
 
 Surface and Volume Properties
  Accessible surface: 647.556  Positive charged surface: 427.578  Negative charged surface: 219.978  Volume: 368.75
  Hydrophobic surface: 519.648  Hydrophilic surface: 127.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03900760
PUBCHEM-ZINC06910950