MMsINC Database Search


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MMsINC code: MMs02652034

Type: Neutral
Formula: C₁₆H₁₉NO₅S

SMILES:

S(=O)(=O)(NCc1ccc(OC)cc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H19NO5S/c1-20-13-6-4-12(5-7-13)11-17-23(18,19)14-8-9-15(21-2)16(10-14)22-3/h4-10,17H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.718 kcal/mol

Physical Properties
Molecular Weight: 337.396 g/mol	logS: -3.1419	SlogP: 2.4573	Reactive groups: 0

Topological Properties
Globularity: 0.088475	Sterimol/B1: 2.8952	Sterimol/B2: 3.78964	Sterimol/B3: 5.55012
Sterimol/B4: 5.7691	Sterimol/L: 18.175

Surface and Volume Properties
Accessible surface: 593.899	Positive charged surface: 409.818	Negative charged surface: 184.081	Volume: 306.875
Hydrophobic surface: 482.173	Hydrophilic surface: 111.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.