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MMsINC code: MMs01471631

Type: Neutral
Formula: C₁₈H₂₃N₂O₃S+

SMILES:

s1cccc1C[NH+](CC(=O)Nc1ccc(cc1)C(OCCC)=O)C

InChI:

InChI=1/C18H22N2O3S/c1-3-10-23-18(22)14-6-8-15(9-7-14)19-17(21)13-20(2)12-16-5-4-11-24-16/h4-9,11H,3,10,12-13H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2515 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -3.94575	SlogP: 2.2347	Reactive groups: 0

Topological Properties
Globularity: 0.0214998	Sterimol/B1: 3.08025	Sterimol/B2: 3.22906	Sterimol/B3: 3.51766
Sterimol/B4: 7.3301	Sterimol/L: 21.1542

Surface and Volume Properties
Accessible surface: 658.546	Positive charged surface: 421.836	Negative charged surface: 236.711	Volume: 341.5
Hydrophobic surface: 527.161	Hydrophilic surface: 131.385

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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Ions/Tautomers related molecules

MMs01471632
ENAMINE-ZINC03491578