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CHEMBLOCK-ZINC04722703

 MMsINC code: MMs00573906
Type: Ionized
Formula: C22H23N2O2S+
SMILES:   S(C)c1ccc(cc1)C1[NH+]2C(C3C1C(=O)N(C3=O)c1ccccc1)CCC2
InChI:   InChI=1/C22H22N2O2S/c1-27-16-11-9-14(10-12-16)20-19-18(17-8-5-13-23(17)20)21(25)24(22(19)26)15-6-3-2-4-7-15/h2-4,6-7,9-12,17-20H,5,8,13H2,1H3/p+1/t17-,18-,19-,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.89411  SlogP: 2.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15747  Sterimol/B1: 2.64874  Sterimol/B2: 3.64339  Sterimol/B3: 5.72713
  Sterimol/B4: 7.21036  Sterimol/L: 14.7254 
 
 Surface and Volume Properties
  Accessible surface: 567.213  Positive charged surface: 357.082  Negative charged surface: 210.131  Volume: 366.25
  Hydrophobic surface: 459.312  Hydrophilic surface: 107.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00573905
CHEMBLOCK-ZINC04722703