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PUBCHEM-ZINC03662325

 MMsINC code: MMs03036278
Type: Ionized
Formula: C22H31ClN3OS+
SMILES:   Clc1cc(NC(=S)N(Cc2occc2)CCC[NH+]2CCC(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.029 g/mol  logS: -6.53465  SlogP: 4.41172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443665  Sterimol/B1: 2.53603  Sterimol/B2: 3.56362  Sterimol/B3: 4.60653
  Sterimol/B4: 11.0181  Sterimol/L: 20.162 
 
 Surface and Volume Properties
  Accessible surface: 735.947  Positive charged surface: 455.611  Negative charged surface: 280.335  Volume: 423.625
  Hydrophobic surface: 632.216  Hydrophilic surface: 103.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03036277
PUBCHEM-ZINC03662325