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ENAMINE-ZINC06549504

MMsINC code: MMs01670649

Type: Neutral
Formula: C18H18ClN2O3S+
SMILES:   Clc1cc2n(CCO)c([nH+]c2cc1)CSc1cc2OCCOc2cc1
InChI:   InChI=1/C18H17ClN2O3S/c19-12-1-3-14-15(9-12)21(5-6-22)18(20-14)11-25-13-2-4-16-17(10-13)24-8-7-23-16/h1-4,9-10,22H,5-8,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.872 g/mol  logS: -5.07667  SlogP: 3.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522718  Sterimol/B1: 2.86545  Sterimol/B2: 4.36062  Sterimol/B3: 4.78625
  Sterimol/B4: 6.34286  Sterimol/L: 19.6744 
 
 Surface and Volume Properties
  Accessible surface: 618.75  Positive charged surface: 385.38  Negative charged surface: 233.37  Volume: 337
  Hydrophobic surface: 468.229  Hydrophilic surface: 150.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01670650
ENAMINE-ZINC06549504