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PUBCHEM-ZINC03662325

 MMsINC code: MMs03036277
Type: Neutral
Formula: C22H30ClN3OS
SMILES:   Clc1cc(NC(=S)N(Cc2occc2)CCCN2CCC(CC2)C)ccc1C
InChI:   InChI=1/C22H30ClN3OS/c1-17-8-12-25(13-9-17)10-4-11-26(16-20-5-3-14-27-20)22(28)24-19-7-6-18(2)21(23)15-19/h3,5-7,14-15,17H,4,8-13,16H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.021 g/mol  logS: -6.55904  SlogP: 5.82882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724928  Sterimol/B1: 2.28426  Sterimol/B2: 3.57099  Sterimol/B3: 4.92959
  Sterimol/B4: 11.3467  Sterimol/L: 19.18 
 
 Surface and Volume Properties
  Accessible surface: 729.114  Positive charged surface: 448.755  Negative charged surface: 280.359  Volume: 411.625
  Hydrophobic surface: 648.374  Hydrophilic surface: 80.74
 
 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


MMs03036278
PUBCHEM-ZINC03662325