MMsINC Database Search


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MMsINC code: MMs00930466

Type: Neutral
Formula: C₁₇H₁₅NO₅S

SMILES:

S(=O)(=O)(c1cnc2c(cc(OC)cc2)c1O)c1ccc(OC)cc1

InChI:

InChI=1/C17H15NO5S/c1-22-11-3-6-13(7-4-11)24(20,21)16-10-18-15-8-5-12(23-2)9-14(15)17(16)19/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9243 kcal/mol

Physical Properties
Molecular Weight: 345.375 g/mol	logS: -3.67678	SlogP: 2.7904	Reactive groups: 0

Topological Properties
Globularity: 0.10204	Sterimol/B1: 2.32358	Sterimol/B2: 2.44895	Sterimol/B3: 5.62781
Sterimol/B4: 7.27696	Sterimol/L: 16.1647

Surface and Volume Properties
Accessible surface: 551.356	Positive charged surface: 345.757	Negative charged surface: 200.029	Volume: 298.625
Hydrophobic surface: 435.106	Hydrophilic surface: 116.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.