MMsINC Database Search


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MMsINC code: MMs02990633

Type: Neutral
Formula: C₁₇H₁₅NO₅S₂

SMILES:

S(=O)(=O)(c1cc(NS(=O)(=O)C)c2c(cccc2)c1O)c1ccccc1

InChI:

InChI=1/C17H15NO5S2/c1-24(20,21)18-15-11-16(17(19)14-10-6-5-9-13(14)15)25(22,23)12-7-3-2-4-8-12/h2-11,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9905 kcal/mol

Physical Properties
Molecular Weight: 377.441 g/mol	logS: -4.70334	SlogP: 2.7497	Reactive groups: 0

Topological Properties
Globularity: 0.12491	Sterimol/B1: 2.88141	Sterimol/B2: 3.30962	Sterimol/B3: 4.98497
Sterimol/B4: 8.60882	Sterimol/L: 13.949

Surface and Volume Properties
Accessible surface: 558.128	Positive charged surface: 253.368	Negative charged surface: 295.629	Volume: 313.375
Hydrophobic surface: 401.338	Hydrophilic surface: 156.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.