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CHEMBRIDGE-ZINC02999322

 MMsINC code: MMs00749058
Type: Neutral
Formula: C24H23N5S
SMILES:   s1c2c(nc1/C(=N\N=C\c1ccc(N(C)C)cc1)/Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C24H23N5S/c1-17-8-12-19(13-9-17)26-23(24-27-21-6-4-5-7-22(21)30-24)28-25-16-18-10-14-20(15-11-18)29(2)3/h4-16H,1-3H3,(H,26,28)/b25-16+

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Potential Energy
Epot(MMFF94)=171.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.549 g/mol  logS: -6.37504  SlogP: 5.56352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227761  Sterimol/B1: 2.16218  Sterimol/B2: 2.4747  Sterimol/B3: 4.18241
  Sterimol/B4: 11.0796  Sterimol/L: 20.3183 
 
 Surface and Volume Properties
  Accessible surface: 732.178  Positive charged surface: 475.857  Negative charged surface: 256.321  Volume: 405.375
  Hydrophobic surface: 657.34  Hydrophilic surface: 74.838
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.