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PUBCHEM-ZINC03662380

 MMsINC code: MMs03036347
Type: Neutral
Formula: C22H30ClN3OS
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CCCN2CCCCCC2)cc1C
InChI:   InChI=1/C22H30ClN3OS/c1-18-16-19(9-10-21(18)23)24-22(28)26(17-20-8-6-15-27-20)14-7-13-25-11-4-2-3-5-12-25/h6,8-10,15-16H,2-5,7,11-14,17H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=108.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.021 g/mol  logS: -6.24559  SlogP: 5.97292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108729  Sterimol/B1: 2.21822  Sterimol/B2: 3.5273  Sterimol/B3: 6.34744
  Sterimol/B4: 10.2008  Sterimol/L: 17.6838 
 
 Surface and Volume Properties
  Accessible surface: 713.478  Positive charged surface: 437.585  Negative charged surface: 275.893  Volume: 410.25
  Hydrophobic surface: 657.483  Hydrophilic surface: 55.995
 
 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


MMs03036348
PUBCHEM-ZINC03662380