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CHEMBRIDGE-ZINC01742363

 MMsINC code: MMs00695229
Type: Neutral
Formula: C20H22ClN2S+
SMILES:   Clc1cc2N(c3c(Sc2cc1)cccc3)CC#CC[NH+](CC)CC
InChI:   InChI=1/C20H21ClN2S/c1-3-22(4-2)13-7-8-14-23-17-9-5-6-10-19(17)24-20-12-11-16(21)15-18(20)23/h5-6,9-12,15H,3-4,13-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.929 g/mol  logS: -5.93065  SlogP: 3.87081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04786  Sterimol/B1: 2.90339  Sterimol/B2: 3.85163  Sterimol/B3: 4.33995
  Sterimol/B4: 9.20701  Sterimol/L: 15.7717 
 
 Surface and Volume Properties
  Accessible surface: 632.541  Positive charged surface: 368.138  Negative charged surface: 264.403  Volume: 356.625
  Hydrophobic surface: 509.77  Hydrophilic surface: 122.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00695230
CHEMBRIDGE-ZINC01742363