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CHEMDIV-ZINC05009243

 MMsINC code: MMs00978586
Type: Neutral
Formula: C21H19N3O3S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1ccc(cc1)C(OCCC)=O)cccc2
InChI:   InChI=1/C21H19N3O3S/c1-2-11-27-21(26)13-7-9-14(10-8-13)24-12-16(25)18(19(24)22)20-23-15-5-3-4-6-17(15)28-20/h3-10H,2,11-12,22H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -5.3163  SlogP: 3.5797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280652  Sterimol/B1: 2.59086  Sterimol/B2: 4.05902  Sterimol/B3: 5.04188
  Sterimol/B4: 5.4847  Sterimol/L: 22.7287 
 
 Surface and Volume Properties
  Accessible surface: 682.181  Positive charged surface: 418.614  Negative charged surface: 263.568  Volume: 361.875
  Hydrophobic surface: 502.272  Hydrophilic surface: 179.909
 
 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.