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PUBCHEM-ZINC03662333

 MMsINC code: MMs03036294
Type: Ionized
Formula: C21H31ClN3OS+
SMILES:   Clc1cc(NC(=S)N(Cc2occc2)CCC[NH+](CCCC)C)ccc1C
InChI:   InChI=1/C21H30ClN3OS/c1-4-5-11-24(3)12-7-13-25(16-19-8-6-14-26-19)21(27)23-18-10-9-17(2)20(22)15-18/h6,8-10,14-15H,4-5,7,11-13,16H2,1-3H3,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.018 g/mol  logS: -6.30948  SlogP: 4.41172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427564  Sterimol/B1: 3.07697  Sterimol/B2: 3.76247  Sterimol/B3: 5.52543
  Sterimol/B4: 7.47286  Sterimol/L: 21.72 
 
 Surface and Volume Properties
  Accessible surface: 741.446  Positive charged surface: 460.914  Negative charged surface: 280.532  Volume: 418.25
  Hydrophobic surface: 611.543  Hydrophilic surface: 129.903
 
 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:


MMs03036293
PUBCHEM-ZINC03662333