MMsINC Database Search


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MMsINC code: MMs00285546

Type: Ionized
Formula: C₁₈H₁₈NO₃S₃-

SMILES:

S\1c2c(N(CCCS(=O)(=O)[O-])/C/1=C/C(=S)CC)c1c(cc2)cccc1

InChI:

InChI=1/C18H19NO3S3/c1-2-14(23)12-17-19(10-5-11-25(20,21)22)18-15-7-4-3-6-13(15)8-9-16(18)24-17/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,20,21,22)/p-1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9102 kcal/mol

Physical Properties
Molecular Weight: 392.544 g/mol	logS: -6.47963	SlogP: 4.3085	Reactive groups: 0

Topological Properties
Globularity: 0.072726	Sterimol/B1: 2.26566	Sterimol/B2: 4.42267	Sterimol/B3: 5.67978
Sterimol/B4: 9.31902	Sterimol/L: 15.0256

Surface and Volume Properties
Accessible surface: 610.414	Positive charged surface: 276.343	Negative charged surface: 324.108	Volume: 348
Hydrophobic surface: 377.526	Hydrophilic surface: 232.888

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:

MMs00285545
ASINEX-ZINC03082364