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MMsINC code: MMs01272781

Type: Neutral
Formula: C₂₁H₂₂NO₃S+

SMILES:

s1cccc1C[NH2+]CC(O)COc1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H21NO3S/c23-18(13-22-14-20-7-4-12-26-20)15-25-19-10-8-17(9-11-19)21(24)16-5-2-1-3-6-16/h1-12,18,22-23H,13-15H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9865 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.62265	SlogP: 2.7488	Reactive groups: 0

Topological Properties
Globularity: 0.024321	Sterimol/B1: 2.33716	Sterimol/B2: 3.43447	Sterimol/B3: 3.71527
Sterimol/B4: 6.66324	Sterimol/L: 22.3356

Surface and Volume Properties
Accessible surface: 678.207	Positive charged surface: 395.016	Negative charged surface: 283.191	Volume: 360.125
Hydrophobic surface: 579.49	Hydrophilic surface: 98.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01272782
ENAMINE-ZINC02646905