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CHEMDIV-ZINC06798817

 MMsINC code: MMs01027182
Type: Ionized
Formula: C22H27ClN3OS+
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCC[NH+](CC)CC)cc(cc3)C)cc1
InChI:   InChI=1/C22H26ClN3OS/c1-4-26(5-2)13-12-24-22(27)20-21(28-17-9-7-16(23)8-10-17)18-11-6-15(3)14-19(18)25-20/h6-11,14,25H,4-5,12-13H2,1-3H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.997 g/mol  logS: -6.55522  SlogP: 3.93542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060365  Sterimol/B1: 3.77794  Sterimol/B2: 4.9194  Sterimol/B3: 6.80176
  Sterimol/B4: 6.9025  Sterimol/L: 17.301 
 
 Surface and Volume Properties
  Accessible surface: 717.906  Positive charged surface: 425.881  Negative charged surface: 288.056  Volume: 410.25
  Hydrophobic surface: 610.286  Hydrophilic surface: 107.62
 
 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:


MMs01027181
CHEMDIV-ZINC06798817