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CHEMSTAR-ZINC04089851

 MMsINC code: MMs01101436
Type: Neutral
Formula: C24H22N4O3S
SMILES:   S=C(Nc1cc(ccc1)-c1oc2cccnc2n1)NC(=O)c1cc(OCCCC)ccc1
InChI:   InChI=1/C24H22N4O3S/c1-2-3-13-30-19-10-5-7-16(15-19)22(29)28-24(32)26-18-9-4-8-17(14-18)23-27-21-20(31-23)11-6-12-25-21/h4-12,14-15H,2-3,13H2,1H3,(H2,26,28,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.531 g/mol  logS: -9.68009  SlogP: 5.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132368  Sterimol/B1: 2.95637  Sterimol/B2: 3.89979  Sterimol/B3: 4.64099
  Sterimol/B4: 8.41428  Sterimol/L: 23.6901 
 
 Surface and Volume Properties
  Accessible surface: 763.881  Positive charged surface: 473.287  Negative charged surface: 290.594  Volume: 415.625
  Hydrophobic surface: 569.359  Hydrophilic surface: 194.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.