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ENAMINE-ZINC01197010

 MMsINC code: MMs01239025
Type: Neutral
Formula: C24H22N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc
2
InChI:   InChI=1/C24H22N4O3S/c29-24(17-11-13-18(14-12-17)32(30,31)28-15-5-6-16-28)27-20-8-2-1-7-19(20)23-25-21-9-3-4-10-22(21)26-23/h1-4,7-14H,5-6,15-16H2,(H,25,26)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.531 g/mol  logS: -6.92617  SlogP: 4.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537348  Sterimol/B1: 3.27687  Sterimol/B2: 3.75544  Sterimol/B3: 5.1294
  Sterimol/B4: 10.4532  Sterimol/L: 17.0436 
 
 Surface and Volume Properties
  Accessible surface: 697.166  Positive charged surface: 402.631  Negative charged surface: 294.536  Volume: 407.125
  Hydrophobic surface: 583.084  Hydrophilic surface: 114.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.