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ENAMINE-ZINC06657547

 MMsINC code: MMs01694729
Type: Neutral
Formula: C19H20N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(C(=O)Nc2[nH]c3c(n2)cccc3)c(cc1)C
InChI:   InChI=1/C19H20N4O3S/c1-13-8-9-14(27(25,26)23-10-4-5-11-23)12-15(13)18(24)22-19-20-16-6-2-3-7-17(16)21-19/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,20,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -5.31617  SlogP: 2.90812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052162  Sterimol/B1: 2.18114  Sterimol/B2: 3.00954  Sterimol/B3: 5.10375
  Sterimol/B4: 8.86112  Sterimol/L: 17.6774 
 
 Surface and Volume Properties
  Accessible surface: 629.084  Positive charged surface: 380.551  Negative charged surface: 248.533  Volume: 344.875
  Hydrophobic surface: 487.542  Hydrophilic surface: 141.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.