MMsINC Database Search


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MMsINC code: MMs03530111

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)=57.4161 kcal/mol

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

Topological Properties
Globularity: 0.13735	Sterimol/B1: 2.47847	Sterimol/B2: 3.34321	Sterimol/B3: 5.49296
Sterimol/B4: 8.06665	Sterimol/L: 13.5806

Surface and Volume Properties
Accessible surface: 537.36	Positive charged surface: 233.46	Negative charged surface: 303.9	Volume: 296.75
Hydrophobic surface: 302.979	Hydrophilic surface: 234.381

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

search links for this molecule:

Parent related molecule:

MMs03530110
PUBCHEM-ZINC06077412