MMsINC Database Search


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MMsINC code: MMs01726829

Type: Ionized
Formula: C₂₀H₂₅N₂O₂S+

SMILES:

S1c2c(C(=O)c3c1cccc3)c(NCC[NH+](CC)CC)ccc2CO

InChI:

InChI=1/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5532 kcal/mol

Physical Properties
Molecular Weight: 357.498 g/mol	logS: -4.15714	SlogP: 2.4775	Reactive groups: 0

Topological Properties
Globularity: 0.0480225	Sterimol/B1: 2.08819	Sterimol/B2: 4.76209	Sterimol/B3: 5.29617
Sterimol/B4: 8.38797	Sterimol/L: 16.4714

Surface and Volume Properties
Accessible surface: 641.392	Positive charged surface: 433.679	Negative charged surface: 207.713	Volume: 358.375
Hydrophobic surface: 470.469	Hydrophilic surface: 170.923

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:

MMs01726828
FDA-ZINC03830916