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IFLAB-ZINC02723693

 MMsINC code: MMs02002719
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccc(-n2ccnc2SCC(=O)Nc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C19H18ClN3O2S/c1-2-25-17-9-5-15(6-10-17)22-18(24)13-26-19-21-11-12-23(19)16-7-3-14(20)4-8-16/h3-12H,2,13H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.43842  SlogP: 4.6552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201488  Sterimol/B1: 3.10908  Sterimol/B2: 3.24242  Sterimol/B3: 5.35842
  Sterimol/B4: 6.91394  Sterimol/L: 20.2148 
 
 Surface and Volume Properties
  Accessible surface: 675.292  Positive charged surface: 389.274  Negative charged surface: 286.017  Volume: 354.625
  Hydrophobic surface: 544.254  Hydrophilic surface: 131.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.