MMsINC Database Search


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MMsINC code: MMs03344041

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCCc1c2cc(O)ccc2[nH]c1)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O4S/c1-23-14-3-5-15(6-4-14)24(21,22)19-9-8-12-11-18-17-7-2-13(20)10-16(12)17/h2-7,10-11,18-20H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9035 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.03056	SlogP: 2.40307	Reactive groups: 0

Topological Properties
Globularity: 0.120773	Sterimol/B1: 2.16513	Sterimol/B2: 3.96419	Sterimol/B3: 5.0714
Sterimol/B4: 8.49942	Sterimol/L: 15.4996

Surface and Volume Properties
Accessible surface: 597.94	Positive charged surface: 361.566	Negative charged surface: 231.474	Volume: 310
Hydrophobic surface: 406.145	Hydrophilic surface: 191.795

Pharmacophoric Properties
Hydrogen bond donors: 3	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.