MMsINC Database Search


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MMsINC code: MMs03022383

Type: Ionized
Formula: C₂₂H₂₅N₂O₂S+

SMILES:

s1cccc1C(O)(C(=O)N(CC[NH+](C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-23(2)15-16-24(19-12-7-4-8-13-19)21(25)22(26,20-14-9-17-27-20)18-10-5-3-6-11-18/h3-14,17,26H,15-16H2,1-2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.419 kcal/mol

Physical Properties
Molecular Weight: 381.52 g/mol	logS: -4.49441	SlogP: 2.4732	Reactive groups: 0

Topological Properties
Globularity: 0.358649	Sterimol/B1: 2.45647	Sterimol/B2: 3.84735	Sterimol/B3: 6.70444
Sterimol/B4: 10.0671	Sterimol/L: 14.2135

Surface and Volume Properties
Accessible surface: 608.05	Positive charged surface: 381.519	Negative charged surface: 226.531	Volume: 382.875
Hydrophobic surface: 547.395	Hydrophilic surface: 60.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03022382
PUBCHEM-ZINC03613486