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ASINEX-ZINC00815814

 MMsINC code: MMs00178659
Type: Neutral
Formula: C25H24N2O2S
SMILES:   s1c(ccc1C)C1Nc2c(NC3=C1C(=O)CC(C3)c1cc(OC)ccc1)cccc2
InChI:   InChI=1/C25H24N2O2S/c1-15-10-11-23(30-15)25-24-21(26-19-8-3-4-9-20(19)27-25)13-17(14-22(24)28)16-6-5-7-18(12-16)29-2/h3-12,17,25-27H,13-14H2,1-2H3/t17-,25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -5.5939  SlogP: 6.14012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103383  Sterimol/B1: 2.53969  Sterimol/B2: 3.01657  Sterimol/B3: 6.13327
  Sterimol/B4: 7.83125  Sterimol/L: 18.4607 
 
 Surface and Volume Properties
  Accessible surface: 667.365  Positive charged surface: 453.765  Negative charged surface: 213.6  Volume: 397.125
  Hydrophobic surface: 590.263  Hydrophilic surface: 77.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.