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PUBCHEM-ZINC06201124

 MMsINC code: MMs03608629
Type: Neutral
Formula: C19H20Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)NC(=S)NC(C)c1ccccc1
InChI:   InChI=1/C19H20Cl2N2O2S/c1-13(14-6-3-2-4-7-14)22-19(26)23-18(24)8-5-11-25-17-10-9-15(20)12-16(17)21/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H2,22,23,24,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.353 g/mol  logS: -6.7187  SlogP: 4.9998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224945  Sterimol/B1: 2.27966  Sterimol/B2: 3.10687  Sterimol/B3: 5.07785
  Sterimol/B4: 6.18417  Sterimol/L: 22.5389 
 
 Surface and Volume Properties
  Accessible surface: 703.052  Positive charged surface: 342.373  Negative charged surface: 360.679  Volume: 370.25
  Hydrophobic surface: 575.067  Hydrophilic surface: 127.985
 
 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.