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ASINEX-ZINC04386950

 MMsINC code: MMs00331768
Type: Tautomer
Formula: C21H21N3O2S
SMILES:   s1cccc1C1C2C(N=C(C)C1C(=O)Nc1ncccc1)=CC(CC2=O)C
InChI:   InChI=1/C21H21N3O2S/c1-12-10-14-19(15(25)11-12)20(16-6-5-9-27-16)18(13(2)23-14)21(26)24-17-7-3-4-8-22-17/h3-10,12,18-20H,11H2,1-2H3,(H,22,24,26)/t12-,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -3.57659  SlogP: 4.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100915  Sterimol/B1: 3.89797  Sterimol/B2: 4.0005  Sterimol/B3: 5.3659
  Sterimol/B4: 6.556  Sterimol/L: 16.5927 
 
 Surface and Volume Properties
  Accessible surface: 608.212  Positive charged surface: 373.347  Negative charged surface: 234.865  Volume: 355.375
  Hydrophobic surface: 502.71  Hydrophilic surface: 105.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00331767
ASINEX-ZINC04386950