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MMsINC code: MMs01082543

Type: Ionized
Formula: C₁₄H₁₆NO₃S₃-

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)/p-1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1542 kcal/mol

Physical Properties
Molecular Weight: 342.484 g/mol	logS: -4.60175	SlogP: 3.1553	Reactive groups: 0

Topological Properties
Globularity: 0.0907388	Sterimol/B1: 2.45593	Sterimol/B2: 4.66631	Sterimol/B3: 5.61259
Sterimol/B4: 7.85679	Sterimol/L: 13.9165

Surface and Volume Properties
Accessible surface: 563.109	Positive charged surface: 261.096	Negative charged surface: 302.013	Volume: 298.375
Hydrophobic surface: 328.818	Hydrophilic surface: 234.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01082542
CHEMSTAR-ZINC02913690