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AURORAFEINCHEMIE-ZINC05483030

 MMsINC code: MMs00475731
Type: Neutral
Formula: C24H24N4OS
SMILES:   S(CCC(NC(=O)C(c1ccccc1)c1ccccc1)c1n2c(nn1)C=CC=C2)C
InChI:   InChI=1/C24H24N4OS/c1-30-17-15-20(23-27-26-21-14-8-9-16-28(21)23)25-24(29)22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-14,16,20,22H,15,17H2,1H3,(H,25,29)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=102.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -5.25343  SlogP: 4.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225719  Sterimol/B1: 2.55405  Sterimol/B2: 2.75946  Sterimol/B3: 7.383
  Sterimol/B4: 11.4738  Sterimol/L: 15.7319 
 
 Surface and Volume Properties
  Accessible surface: 700.376  Positive charged surface: 365.838  Negative charged surface: 334.538  Volume: 405.375
  Hydrophobic surface: 597.785  Hydrophilic surface: 102.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.