MMsINC Database Search


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MMsINC code: MMs02310244

Type: Ionized
Formula: C₁₇H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(Nc1cc(cc(CC[NH3+])c1C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O2S/c1-12-4-6-16(7-5-12)22(20,21)19-17-11-13(2)10-15(8-9-18)14(17)3/h4-7,10-11,19H,8-9,18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1881 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -3.85703	SlogP: 2.19703	Reactive groups: 0

Topological Properties
Globularity: 0.316133	Sterimol/B1: 2.41069	Sterimol/B2: 2.761	Sterimol/B3: 6.3874
Sterimol/B4: 8.39899	Sterimol/L: 12.9965

Surface and Volume Properties
Accessible surface: 578.266	Positive charged surface: 376.068	Negative charged surface: 202.198	Volume: 319
Hydrophobic surface: 415.665	Hydrophilic surface: 162.601

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:

MMs02310243
NCID-ZINC01674790