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FDA-ZINC03831012

 MMsINC code: MMs01726916
Type: Ionized
Formula: C20H25N2OS+
SMILES:   S1c2c(C(=O)c3c1cccc3)c(NCC[NH+](CC)CC)ccc2C
InChI:   InChI=1/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -4.54659  SlogP: 3.02722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455392  Sterimol/B1: 2.12992  Sterimol/B2: 4.24447  Sterimol/B3: 5.21453
  Sterimol/B4: 8.25597  Sterimol/L: 16.5624 
 
 Surface and Volume Properties
  Accessible surface: 622.024  Positive charged surface: 411.69  Negative charged surface: 210.334  Volume: 351.875
  Hydrophobic surface: 507.365  Hydrophilic surface: 114.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01726915
FDA-ZINC03831012