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CHEMBLOCK-ZINC04177266

 MMsINC code: MMs00545135
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1ccc(OC(C(=O)Nc2sc3c(CCCC3)c2C(=O)N)C)cc1C
InChI:   InChI=1/C19H21ClN2O3S/c1-10-9-12(7-8-14(10)20)25-11(2)18(24)22-19-16(17(21)23)13-5-3-4-6-15(13)26-19/h7-9,11H,3-6H2,1-2H3,(H2,21,23)(H,22,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=90.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -5.9596  SlogP: 4.09356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380009  Sterimol/B1: 2.53738  Sterimol/B2: 3.61981  Sterimol/B3: 4.92738
  Sterimol/B4: 6.40877  Sterimol/L: 19.4425 
 
 Surface and Volume Properties
  Accessible surface: 649.254  Positive charged surface: 379.521  Negative charged surface: 269.733  Volume: 351.25
  Hydrophobic surface: 499.456  Hydrophilic surface: 149.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.