MMsINC Database Search


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MMsINC code: MMs00834819

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(NCc1cc2OCOc2cc1)c1ccccc1

InChI:

InChI=1/C14H13NO4S/c16-20(17,12-4-2-1-3-5-12)15-9-11-6-7-13-14(8-11)19-10-18-13/h1-8,15H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7429 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -2.94586	SlogP: 2.1602	Reactive groups: 0

Topological Properties
Globularity: 0.0799845	Sterimol/B1: 3.35246	Sterimol/B2: 3.39738	Sterimol/B3: 4.96017
Sterimol/B4: 5.48174	Sterimol/L: 15.8816

Surface and Volume Properties
Accessible surface: 500.73	Positive charged surface: 276.621	Negative charged surface: 224.108	Volume: 254.625
Hydrophobic surface: 361.655	Hydrophilic surface: 139.075

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.