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ENAMINE-ZINC03282907

 MMsINC code: MMs01349038
Type: Tautomer
Formula: C20H15N3O2S
SMILES:   s1ccnc1N\C=C/1\c2c(cccc2)C(=O)N(C\1=O)c1ccc(cc1)C
InChI:   InChI=1/C20H15N3O2S/c1-13-6-8-14(9-7-13)23-18(24)16-5-3-2-4-15(16)17(19(23)25)12-22-20-21-10-11-26-20/h2-12H,1H3,(H,21,22)/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.425 g/mol  logS: -5.57684  SlogP: 4.09152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413492  Sterimol/B1: 3.57932  Sterimol/B2: 3.71584  Sterimol/B3: 4.18254
  Sterimol/B4: 8.14105  Sterimol/L: 17.7024 
 
 Surface and Volume Properties
  Accessible surface: 593.534  Positive charged surface: 314.802  Negative charged surface: 278.732  Volume: 329.625
  Hydrophobic surface: 501.645  Hydrophilic surface: 91.889
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01349037
ENAMINE-ZINC03282907