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ENAMINE-ZINC04978326

 MMsINC code: MMs01571087
Type: Neutral
Formula: C21H22ClN3O2S
SMILES:   Clc1cccc(N2C(=O)c3c(N=C2SCC(=O)NC(CC)C)cccc3)c1C
InChI:   InChI=1/C21H22ClN3O2S/c1-4-13(2)23-19(26)12-28-21-24-17-10-6-5-8-15(17)20(27)25(21)18-11-7-9-16(22)14(18)3/h5-11,13H,4,12H2,1-3H3,(H,23,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.945 g/mol  logS: -6.88068  SlogP: 4.94422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101464  Sterimol/B1: 2.80559  Sterimol/B2: 5.73677  Sterimol/B3: 6.36791
  Sterimol/B4: 7.76082  Sterimol/L: 15.6796 
 
 Surface and Volume Properties
  Accessible surface: 676.425  Positive charged surface: 382.959  Negative charged surface: 293.466  Volume: 383
  Hydrophobic surface: 552.972  Hydrophilic surface: 123.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.