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MMsINC code: MMs02609756

Type: Ionized
Formula: C₁₉H₂₃F₃NO₃S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(Oc1ccc(cc1)C(F)(F)F)CC[NH+](C)C

InChI:

InChI=1/C19H22F3NO3S/c1-23(2)13-12-18(14-4-10-17(11-5-14)27(3,24)25)26-16-8-6-15(7-9-16)19(20,21)22/h4-11,18H,12-13H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2968 kcal/mol

Physical Properties
Molecular Weight: 402.457 g/mol	logS: -4.47567	SlogP: 3.1706	Reactive groups: 0

Topological Properties
Globularity: 0.119381	Sterimol/B1: 2.76018	Sterimol/B2: 3.36123	Sterimol/B3: 4.64594
Sterimol/B4: 10.834	Sterimol/L: 15.8164

Surface and Volume Properties
Accessible surface: 662.344	Positive charged surface: 368.06	Negative charged surface: 294.284	Volume: 360.25
Hydrophobic surface: 434.974	Hydrophilic surface: 227.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02609755
PEAKDALE-ZINC01496025