MMsINC Database Search


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MMsINC code: MMs00181886

Type: Neutral
Formula: C₁₉H₂₄N₃O₂S+

SMILES:

S(=O)(=O)(Nc1cc2[n+](CC)c(n(c2cc1)CC)C)c1ccc(cc1)C

InChI:

InChI=1/C19H24N3O2S/c1-5-21-15(4)22(6-2)19-13-16(9-12-18(19)21)20-25(23,24)17-10-7-14(3)8-11-17/h7-13,20H,5-6H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9662 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -4.35068	SlogP: 3.91904	Reactive groups: 0

Topological Properties
Globularity: 0.2587	Sterimol/B1: 2.37568	Sterimol/B2: 4.92583	Sterimol/B3: 5.15581
Sterimol/B4: 8.72618	Sterimol/L: 14.068

Surface and Volume Properties
Accessible surface: 612.666	Positive charged surface: 389.51	Negative charged surface: 223.156	Volume: 348.875
Hydrophobic surface: 454.345	Hydrophilic surface: 158.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.