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ENAMINE-ZINC02649235

MMsINC code: MMs01274207

Type: Neutral
Formula: C18H23N4O3S2-
SMILES:   s1c(nnc1SCC(=O)NCCCCCC(=O)[O-])Nc1ccc(cc1C)C
InChI:   InChI=1/C18H24N4O3S2/c1-12-7-8-14(13(2)10-12)20-17-21-22-18(27-17)26-11-15(23)19-9-5-3-4-6-16(24)25/h7-8,10H,3-6,9,11H2,1-2H3,(H,19,23)(H,20,21)(H,24,25)/p-1

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Potential Energy
Epot(MMFF94)=33.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.539 g/mol  logS: -6.11703  SlogP: 2.41714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00875265  Sterimol/B1: 2.43768  Sterimol/B2: 2.67617  Sterimol/B3: 3.65269
  Sterimol/B4: 7.6055  Sterimol/L: 24.912 
 
 Surface and Volume Properties
  Accessible surface: 733.106  Positive charged surface: 411.955  Negative charged surface: 321.151  Volume: 376.125
  Hydrophobic surface: 492.014  Hydrophilic surface: 241.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01274208
ENAMINE-ZINC02649235