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PUBCHEM-ZINC02880155

 MMsINC code: MMs02952086
Type: Neutral
Formula: C20H25ClN2O3S2
SMILES:   Clc1ccc(SCCNC(=O)C(N(S(=O)(=O)C)c2cc(cc(c2)C)C)C)cc1
InChI:   InChI=1/C20H25ClN2O3S2/c1-14-11-15(2)13-18(12-14)23(28(4,25)26)16(3)20(24)22-9-10-27-19-7-5-17(21)6-8-19/h5-8,11-13,16H,9-10H2,1-4H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.016 g/mol  logS: -6.29609  SlogP: 4.01984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831474  Sterimol/B1: 2.36068  Sterimol/B2: 2.9458  Sterimol/B3: 6.48287
  Sterimol/B4: 9.00943  Sterimol/L: 20.1768 
 
 Surface and Volume Properties
  Accessible surface: 721.293  Positive charged surface: 380.569  Negative charged surface: 340.724  Volume: 400.875
  Hydrophobic surface: 587.162  Hydrophilic surface: 134.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.