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CHEMDIV-ZINC02024076

 MMsINC code: MMs00869754
Type: Neutral
Formula: C24H25N3O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CCOc1c2c(ccc1)cccc2)C1CCCCC1
InChI:   InChI=1/C24H25N3O3S2/c28-32(29,23-15-7-13-21-24(23)26-31-25-21)27(19-10-2-1-3-11-19)16-17-30-22-14-6-9-18-8-4-5-12-20(18)22/h4-9,12-15,19H,1-3,10-11,16-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.614 g/mol  logS: -7.00193  SlogP: 5.2469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103792  Sterimol/B1: 3.45027  Sterimol/B2: 5.23121  Sterimol/B3: 5.3985
  Sterimol/B4: 6.85068  Sterimol/L: 17.4849 
 
 Surface and Volume Properties
  Accessible surface: 669.216  Positive charged surface: 397.151  Negative charged surface: 261.25  Volume: 419.875
  Hydrophobic surface: 528.94  Hydrophilic surface: 140.276
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.