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PUBCHEM-ZINC02037407

 MMsINC code: MMs02861921
Type: Ionized
Formula: C18H21ClNOS+
SMILES:   Clc1c2Sc3c(CC(OCC[NH+](C)C)c2ccc1)cccc3
InChI:   InChI=1/C18H20ClNOS/c1-20(2)10-11-21-16-12-13-6-3-4-9-17(13)22-18-14(16)7-5-8-15(18)19/h3-9,16H,10-12H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.891 g/mol  logS: -5.138  SlogP: 3.34497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117926  Sterimol/B1: 2.7621  Sterimol/B2: 4.7706  Sterimol/B3: 4.94076
  Sterimol/B4: 6.00708  Sterimol/L: 14.9239 
 
 Surface and Volume Properties
  Accessible surface: 565.631  Positive charged surface: 363.839  Negative charged surface: 201.792  Volume: 325.25
  Hydrophobic surface: 489.822  Hydrophilic surface: 75.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02861920
PUBCHEM-ZINC02037407