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ENAMINE-ZINC02641345

 MMsINC code: MMs01269295
Type: Neutral
Formula: C21H22ClN3O2S
SMILES:   Clc1cc(N2C(=O)c3c(N=C2SCC(=O)NC(C(C)C)C)cccc3)ccc1
InChI:   InChI=1/C21H22ClN3O2S/c1-13(2)14(3)23-19(26)12-28-21-24-18-10-5-4-9-17(18)20(27)25(21)16-8-6-7-15(22)11-16/h4-11,13-14H,12H2,1-3H3,(H,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.945 g/mol  logS: -6.92198  SlogP: 4.8818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507773  Sterimol/B1: 3.97579  Sterimol/B2: 4.37769  Sterimol/B3: 5.52917
  Sterimol/B4: 8.68382  Sterimol/L: 16.8031 
 
 Surface and Volume Properties
  Accessible surface: 690.659  Positive charged surface: 386.255  Negative charged surface: 304.404  Volume: 382.5
  Hydrophobic surface: 542.528  Hydrophilic surface: 148.131
 
 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.