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MMsINC code: MMs00280411

Type: Neutral
Formula: C₁₇H₁₇NO₃S₃

SMILES:

S\1c2c(N(CCCS(O)(=O)=O)/C/1=C/C(=S)C)c1c(cc2)cccc1

InChI:

InChI=1/C17H17NO3S3/c1-12(22)11-16-18(9-4-10-24(19,20)21)17-14-6-3-2-5-13(14)7-8-15(17)23-16/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,20,21)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.963 kcal/mol

Physical Properties
Molecular Weight: 379.525 g/mol	logS: -6.20634	SlogP: 3.6953	Reactive groups: 0

Topological Properties
Globularity: 0.0740415	Sterimol/B1: 2.93928	Sterimol/B2: 3.94632	Sterimol/B3: 5.95258
Sterimol/B4: 7.53216	Sterimol/L: 14.9598

Surface and Volume Properties
Accessible surface: 568.565	Positive charged surface: 274.438	Negative charged surface: 285.345	Volume: 323
Hydrophobic surface: 356.226	Hydrophilic surface: 212.339

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs00280412
ASINEX-ZINC02895872