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CHEMDIV-ZINC06798835

 MMsINC code: MMs01027201
Type: Ionized
Formula: C22H25ClN3OS+
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCC[NH+]2CCCC2)cc(cc3)C)cc1
InChI:   InChI=1/C22H24ClN3OS/c1-15-4-9-18-19(14-15)25-20(21(18)28-17-7-5-16(23)6-8-17)22(27)24-10-13-26-11-2-3-12-26/h4-9,14,25H,2-3,10-13H2,1H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.981 g/mol  logS: -6.45318  SlogP: 3.68942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607131  Sterimol/B1: 2.31838  Sterimol/B2: 3.73655  Sterimol/B3: 4.72665
  Sterimol/B4: 11.2108  Sterimol/L: 17.8837 
 
 Surface and Volume Properties
  Accessible surface: 700.919  Positive charged surface: 435.422  Negative charged surface: 262.185  Volume: 400.875
  Hydrophobic surface: 625.363  Hydrophilic surface: 75.556
 
 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:


MMs01027200
CHEMDIV-ZINC06798835