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PUBCHEM-ZINC03662383

 MMsINC code: MMs03036353
Type: Neutral
Formula: C20H26ClN3OS
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CCN2CCCCC2)cc1C
InChI:   InChI=1/C20H26ClN3OS/c1-16-14-17(7-8-19(16)21)22-20(26)24(15-18-6-5-13-25-18)12-11-23-9-3-2-4-10-23/h5-8,13-14H,2-4,9-12,15H2,1H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.967 g/mol  logS: -5.84205  SlogP: 5.19272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130326  Sterimol/B1: 2.0641  Sterimol/B2: 2.82492  Sterimol/B3: 6.25999
  Sterimol/B4: 9.78856  Sterimol/L: 16.9414 
 
 Surface and Volume Properties
  Accessible surface: 662.772  Positive charged surface: 397.798  Negative charged surface: 264.973  Volume: 378.25
  Hydrophobic surface: 609.792  Hydrophilic surface: 52.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03036354
PUBCHEM-ZINC03662383