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ENAMINE-ZINC02628332

 MMsINC code: MMs01260455
Type: Neutral
Formula: C21H18N4OS
SMILES:   s1c2c(CCCC2)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)c1ccncc1
InChI:   InChI=1/C21H18N4OS/c26-20(13-9-11-22-12-10-13)25-21-18(14-5-1-4-8-17(14)27-21)19-23-15-6-2-3-7-16(15)24-19/h2-3,6-7,9-12H,1,4-5,8H2,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.468 g/mol  logS: -6.25591  SlogP: 4.81744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015181  Sterimol/B1: 2.50178  Sterimol/B2: 2.8844  Sterimol/B3: 3.04618
  Sterimol/B4: 11.1124  Sterimol/L: 15.4708 
 
 Surface and Volume Properties
  Accessible surface: 608.705  Positive charged surface: 389.524  Negative charged surface: 219.181  Volume: 346.875
  Hydrophobic surface: 543.96  Hydrophilic surface: 64.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.