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IFLAB-ZINC04315771

 MMsINC code: MMs02039761
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCCNC(=O)c2cc(OC)ccc2)nc1
InChI:   InChI=1/C19H18ClN3O2S/c1-25-16-4-2-3-14(11-16)18(24)21-9-10-26-19-22-12-17(23-19)13-5-7-15(20)8-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,24)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.73256  SlogP: 4.2608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0028433  Sterimol/B1: 2.37531  Sterimol/B2: 2.37654  Sterimol/B3: 3.98804
  Sterimol/B4: 4.66341  Sterimol/L: 24.7343 
 
 Surface and Volume Properties
  Accessible surface: 677.425  Positive charged surface: 383.641  Negative charged surface: 293.783  Volume: 352.875
  Hydrophobic surface: 540.73  Hydrophilic surface: 136.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.