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ASINEX-ZINC01332407

 MMsINC code: MMs00237880
Type: Neutral
Formula: C22H21N3O2S
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1nnc(cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H21N3O2S/c1-15-13-17-5-3-4-6-20(17)25(15)22(26)14-28-21-12-11-19(23-24-21)16-7-9-18(27-2)10-8-16/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=129.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.2993  SlogP: 4.22207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00925077  Sterimol/B1: 2.40463  Sterimol/B2: 3.59289  Sterimol/B3: 3.61729
  Sterimol/B4: 7.84965  Sterimol/L: 20.5069 
 
 Surface and Volume Properties
  Accessible surface: 665.966  Positive charged surface: 387.459  Negative charged surface: 273.196  Volume: 373.25
  Hydrophobic surface: 540.018  Hydrophilic surface: 125.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.