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CHEMDIV-ZINC02720469

 MMsINC code: MMs00886030
Type: Neutral
Formula: C21H19N3O4S
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1oc(nn1)-c1cc2OCCOc2cc1
InChI:   InChI=1/C21H19N3O4S/c25-19(24-9-3-5-14-4-1-2-6-16(14)24)13-29-21-23-22-20(28-21)15-7-8-17-18(12-15)27-11-10-26-17/h1-2,4,6-8,12H,3,5,9-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.466 g/mol  logS: -7.50073  SlogP: 3.57927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0074494  Sterimol/B1: 2.82141  Sterimol/B2: 3.26237  Sterimol/B3: 3.42633
  Sterimol/B4: 6.22003  Sterimol/L: 22.5186 
 
 Surface and Volume Properties
  Accessible surface: 669.94  Positive charged surface: 418.727  Negative charged surface: 251.212  Volume: 363.875
  Hydrophobic surface: 520.119  Hydrophilic surface: 149.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.