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ENAMINE-ZINC06841925

 MMsINC code: MMs01703092
Type: Neutral
Formula: C19H17ClN2O4S
SMILES:   Clc1cc(C(OCC(=O)N(C(C)c2sc3c(n2)cccc3)C)=O)c(O)cc1
InChI:   InChI=1/C19H17ClN2O4S/c1-11(18-21-14-5-3-4-6-16(14)27-18)22(2)17(24)10-26-19(25)13-9-12(20)7-8-15(13)23/h3-9,11,23H,10H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.874 g/mol  logS: -4.81757  SlogP: 4.1272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090857  Sterimol/B1: 2.09802  Sterimol/B2: 3.00244  Sterimol/B3: 6.14087
  Sterimol/B4: 7.2946  Sterimol/L: 18.7329 
 
 Surface and Volume Properties
  Accessible surface: 655.112  Positive charged surface: 350.126  Negative charged surface: 304.987  Volume: 353.375
  Hydrophobic surface: 506.708  Hydrophilic surface: 148.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.