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MMsINC code: MMs02218820

Type: Ionized
Formula: C₁₁H₁₂ClF₃N₃O₄S₃-

SMILES:

Clc1cc2NC(N(S(=O)(=O)c2cc1S(=O)([O-])=[NH])C)CSCC(F)(F)F

InChI:

InChI=1/C11H12ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H-,16,19,20)/q-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3567 kcal/mol

Physical Properties
Molecular Weight: 438.879 g/mol	logS: -4.18463	SlogP: 2.3991	Reactive groups: 0

Topological Properties
Globularity: 0.0961227	Sterimol/B1: 2.3844	Sterimol/B2: 3.13129	Sterimol/B3: 4.1655
Sterimol/B4: 8.16489	Sterimol/L: 15.8923

Surface and Volume Properties
Accessible surface: 574.815	Positive charged surface: 202.679	Negative charged surface: 372.136	Volume: 304.25
Hydrophobic surface: 263.246	Hydrophilic surface: 311.569

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

search links for this molecule:

Parent related molecule:

MMs02218819
NCID-ZINC01530907