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MMsINC code: MMs03530110

Type: Neutral
Formula: C₁₄H₁₇NO₃S₃

SMILES:

S\1c2c(N(CCCS(O)(=O)=O)/C/1=C\C(=S)CC)cccc2

InChI:

InChI=1/C14H17NO3S3/c1-2-11(19)10-14-15(8-5-9-21(16,17)18)12-6-3-4-7-13(12)20-14/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17,18)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6383.92 kcal/mol

Physical Properties
Molecular Weight: 343.492 g/mol	logS: -4.53023	SlogP: 2.9322	Reactive groups: 0

Topological Properties
Globularity: 0.162689	Sterimol/B1: 2.18284	Sterimol/B2: 2.42982	Sterimol/B3: 5.33504
Sterimol/B4: 10.2513	Sterimol/L: 12.9468

Surface and Volume Properties
Accessible surface: 546.655	Positive charged surface: 269.155	Negative charged surface: 277.5	Volume: 297.25
Hydrophobic surface: 314.082	Hydrophilic surface: 232.573

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

MMs03530111
PUBCHEM-ZINC06077412