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ENAMINE-ZINC03254974

 MMsINC code: MMs01332957
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1ccc(N2C(=O)c3c(N=C2SCc2c(noc2C)C)cccc3)cc1
InChI:   InChI=1/C20H16ClN3O2S/c1-12-17(13(2)26-23-12)11-27-20-22-18-6-4-3-5-16(18)19(25)24(20)15-9-7-14(21)8-10-15/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -6.73248  SlogP: 5.79254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216491  Sterimol/B1: 2.06378  Sterimol/B2: 5.05657  Sterimol/B3: 7.16119
  Sterimol/B4: 9.64316  Sterimol/L: 14.7245 
 
 Surface and Volume Properties
  Accessible surface: 634.171  Positive charged surface: 314.007  Negative charged surface: 320.164  Volume: 355.375
  Hydrophobic surface: 559.282  Hydrophilic surface: 74.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.