MMsINC Database Search


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MMsINC code: MMs00574462

Type: Ionized
Formula: C₂₀H₂₇N₂O₂S+

SMILES:

S(=O)(=O)(NCC1(CC[NH+](CC1)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O2S/c1-17-8-10-19(11-9-17)25(23,24)21-16-20(12-14-22(2)15-13-20)18-6-4-3-5-7-18/h3-11,21H,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6903 kcal/mol

Physical Properties
Molecular Weight: 359.514 g/mol	logS: -3.70115	SlogP: 1.51982	Reactive groups: 0

Topological Properties
Globularity: 0.178954	Sterimol/B1: 2.73385	Sterimol/B2: 4.4232	Sterimol/B3: 6.5166
Sterimol/B4: 8.1332	Sterimol/L: 15.0405

Surface and Volume Properties
Accessible surface: 614.626	Positive charged surface: 405.331	Negative charged surface: 209.295	Volume: 361
Hydrophobic surface: 506.971	Hydrophilic surface: 107.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00574461
CHEMBLOCK-ZINC04727427