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ASINEX-ZINC00915323

 MMsINC code: MMs00218069
Type: Tautomer
Formula: C20H19N3O3S
SMILES:   S1C2C(CCCC2)=C(C(=O)NC(=O)c2c(noc2C)-c2ccccc2)C1=N
InChI:   InChI=1/C20H19N3O3S/c1-11-15(17(23-26-11)12-7-3-2-4-8-12)19(24)22-20(25)16-13-9-5-6-10-14(13)27-18(16)21/h2-4,7-8,14,21H,5-6,9-10H2,1H3,(H,22,24,25)/b21-18+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -6.47655  SlogP: 3.86969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845151  Sterimol/B1: 2.49599  Sterimol/B2: 3.8539  Sterimol/B3: 4.14341
  Sterimol/B4: 9.54838  Sterimol/L: 15.6029 
 
 Surface and Volume Properties
  Accessible surface: 592.881  Positive charged surface: 295.195  Negative charged surface: 297.686  Volume: 345.5
  Hydrophobic surface: 421.966  Hydrophilic surface: 170.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00218068
ASINEX-ZINC00915323