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PUBCHEM-ZINC00672908

 MMsINC code: MMs02724855
Type: Neutral
Formula: C19H21ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C(=O)N)CCC
InChI:   InChI=1/C19H21ClN2O2S/c1-2-5-11-8-9-13-15(10-11)25-19(16(13)17(21)23)22-18(24)12-6-3-4-7-14(12)20/h3-4,6-7,11H,2,5,8-10H2,1H3,(H2,21,23)(H,22,24)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.908 g/mol  logS: -6.94076  SlogP: 4.65764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244966  Sterimol/B1: 2.84741  Sterimol/B2: 3.63887  Sterimol/B3: 3.81008
  Sterimol/B4: 7.42481  Sterimol/L: 19.0819 
 
 Surface and Volume Properties
  Accessible surface: 618.793  Positive charged surface: 364.336  Negative charged surface: 254.457  Volume: 344.125
  Hydrophobic surface: 482.008  Hydrophilic surface: 136.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.