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CHEMDIV-ZINC05009246

 MMsINC code: MMs00978589
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1ccc(cc1)C(OCCCCC)=O)cccc2
InChI:   InChI=1/C23H23N3O3S/c1-2-3-6-13-29-23(28)15-9-11-16(12-10-15)26-14-18(27)20(21(26)24)22-25-17-7-4-5-8-19(17)30-22/h4-5,7-12H,2-3,6,13-14,24H2,1H3

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Potential Energy
Epot(MMFF94)=97.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -6.34674  SlogP: 4.3599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286171  Sterimol/B1: 2.68201  Sterimol/B2: 4.19671  Sterimol/B3: 5.42574
  Sterimol/B4: 5.53807  Sterimol/L: 25.1088 
 
 Surface and Volume Properties
  Accessible surface: 734.149  Positive charged surface: 465.017  Negative charged surface: 269.132  Volume: 398.375
  Hydrophobic surface: 558.314  Hydrophilic surface: 175.835
 
 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.