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IFLAB-ZINC04263423

 MMsINC code: MMs02031822
Type: Neutral
Formula: C19H22N2O4S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CCCC(=O)NCCCC)C1=S
InChI:   InChI=1/C19H22N2O4S2/c1-2-3-8-20-17(22)5-4-9-21-18(23)16(27-19(21)26)11-13-6-7-14-15(10-13)25-12-24-14/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,20,22)/b16-11-

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Potential Energy
Epot(MMFF94)=67.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -5.49351  SlogP: 3.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252181  Sterimol/B1: 3.03389  Sterimol/B2: 4.01848  Sterimol/B3: 4.23237
  Sterimol/B4: 6.10612  Sterimol/L: 23.3163 
 
 Surface and Volume Properties
  Accessible surface: 697.255  Positive charged surface: 429.813  Negative charged surface: 267.442  Volume: 366.625
  Hydrophobic surface: 438.821  Hydrophilic surface: 258.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.