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MMsINC code: MMs02458448

Type: Ionized
Formula: C₂₀H₂₅N₂O₂S+

SMILES:

S1c2c(C(=O)c3c1cccc3O)c(NCC[NH+](CC)CC)ccc2C

InChI:

InChI=1/C20H24N2O2S/c1-4-22(5-2)12-11-21-14-10-9-13(3)20-17(14)19(24)18-15(23)7-6-8-16(18)25-20/h6-10,21,23H,4-5,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2476 kcal/mol

Physical Properties
Molecular Weight: 357.498 g/mol	logS: -4.18464	SlogP: 2.73282	Reactive groups: 0

Topological Properties
Globularity: 0.0535186	Sterimol/B1: 2.46747	Sterimol/B2: 5.23297	Sterimol/B3: 5.44926
Sterimol/B4: 7.0875	Sterimol/L: 16.6917

Surface and Volume Properties
Accessible surface: 628.502	Positive charged surface: 419.649	Negative charged surface: 208.853	Volume: 355.375
Hydrophobic surface: 488.782	Hydrophilic surface: 139.72

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02458447
NCID-ZINC05390521