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PUBCHEM-ZINC03662390

 MMsINC code: MMs03036362
Type: Ionized
Formula: C20H27ClN3O2S+
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CCC[NH+]2CCOCC2)cc1C
InChI:   InChI=1/C20H26ClN3O2S/c1-16-14-17(5-6-19(16)21)22-20(27)24(15-18-4-2-11-26-18)8-3-7-23-9-12-25-13-10-23/h2,4-6,11,14H,3,7-10,12-13,15H2,1H3,(H,22,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.974 g/mol  logS: -5.55676  SlogP: 3.01202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540099  Sterimol/B1: 1.969  Sterimol/B2: 3.98228  Sterimol/B3: 4.34561
  Sterimol/B4: 11.8628  Sterimol/L: 18.7042 
 
 Surface and Volume Properties
  Accessible surface: 696.752  Positive charged surface: 430.332  Negative charged surface: 266.421  Volume: 396.25
  Hydrophobic surface: 594.421  Hydrophilic surface: 102.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03036361
PUBCHEM-ZINC03662390