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ENAMINE-ZINC03518232

 MMsINC code: MMs01487422
Type: Neutral
Formula: C20H23ClN3O3S+
SMILES:   Clc1cc(NC(=O)C(Sc2[nH+]c3c(n2CCOC)cccc3)C)c(OC)cc1
InChI:   InChI=1/C20H22ClN3O3S/c1-13(19(25)22-16-12-14(21)8-9-18(16)27-3)28-20-23-15-6-4-5-7-17(15)24(20)10-11-26-2/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.941 g/mol  logS: -6.54829  SlogP: 4.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966838  Sterimol/B1: 2.41893  Sterimol/B2: 6.29932  Sterimol/B3: 6.44703
  Sterimol/B4: 6.6888  Sterimol/L: 17.8353 
 
 Surface and Volume Properties
  Accessible surface: 711.003  Positive charged surface: 456.889  Negative charged surface: 254.114  Volume: 390.125
  Hydrophobic surface: 590.556  Hydrophilic surface: 120.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01487423
ENAMINE-ZINC03518232