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ENAMINE-ZINC05520177

 MMsINC code: MMs01619704
Type: Ionized
Formula: C19H22ClN4OS+
SMILES:   Clc1ccc(cc1)-c1c2c(sc1C)ncnc2NCC[NH+]1CCOCC1
InChI:   InChI=1/C19H21ClN4OS/c1-13-16(14-2-4-15(20)5-3-14)17-18(22-12-23-19(17)26-13)21-6-7-24-8-10-25-11-9-24/h2-5,12H,6-11H2,1H3,(H,21,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.931 g/mol  logS: -6.29943  SlogP: 2.64712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609371  Sterimol/B1: 3.64097  Sterimol/B2: 3.67297  Sterimol/B3: 6.55676
  Sterimol/B4: 7.28677  Sterimol/L: 16.39 
 
 Surface and Volume Properties
  Accessible surface: 638.082  Positive charged surface: 423.531  Negative charged surface: 210.925  Volume: 361.25
  Hydrophobic surface: 526.093  Hydrophilic surface: 111.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01619703
ENAMINE-ZINC05520177