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PUBCHEM-ZINC05063453

 MMsINC code: MMs03195766
Type: Ionized
Formula: C15H23ClN3S+
SMILES:   Clc1ccc(NC(=S)NCC[NH+]2CCC(CC2)C)cc1
InChI:   InChI=1/C15H22ClN3S/c1-12-6-9-19(10-7-12)11-8-17-15(20)18-14-4-2-13(16)3-5-14/h2-5,12H,6-11H2,1H3,(H2,17,18,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.889 g/mol  logS: -4.52199  SlogP: 1.9412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199928  Sterimol/B1: 3.32449  Sterimol/B2: 3.50301  Sterimol/B3: 3.53246
  Sterimol/B4: 4.45009  Sterimol/L: 20.4483 
 
 Surface and Volume Properties
  Accessible surface: 588.958  Positive charged surface: 370.345  Negative charged surface: 218.613  Volume: 309.125
  Hydrophobic surface: 454.976  Hydrophilic surface: 133.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03195765
PUBCHEM-ZINC05063453