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MMsINC code: MMs02851476

Type: Ionized
Formula: C₁₈H₂₂NO₃S+

SMILES:

S1(=O)(=O)c2c(cccc2)C(O)c2c(cccc2)C1CC[NH+](C)C

InChI:

InChI=1/C18H21NO3S/c1-19(2)12-11-17-13-7-3-4-8-14(13)18(20)15-9-5-6-10-16(15)23(17,21)22/h3-10,17-18,20H,11-12H2,1-2H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4018 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -3.26216	SlogP: 1.3223	Reactive groups: 0

Topological Properties
Globularity: 0.363432	Sterimol/B1: 1.97749	Sterimol/B2: 3.60061	Sterimol/B3: 5.47255
Sterimol/B4: 8.69066	Sterimol/L: 13.1253

Surface and Volume Properties
Accessible surface: 519.855	Positive charged surface: 344.729	Negative charged surface: 175.126	Volume: 314.5
Hydrophobic surface: 409.882	Hydrophilic surface: 109.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02851475
PUBCHEM-ZINC02015001