MMsINC Database Search


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MMsINC code: MMs01994263

Type: Neutral
Formula: C₁₄H₁₇NO₄S

SMILES:

S(=O)(=O)(NCCOC)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C14H17NO4S/c1-18-10-9-15-20(16,17)14-8-7-13(19-2)11-5-3-4-6-12(11)14/h3-8,15H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6613 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -3.29376	SlogP: 1.7731	Reactive groups: 0

Topological Properties
Globularity: 0.148943	Sterimol/B1: 2.38	Sterimol/B2: 4.92613	Sterimol/B3: 5.07539
Sterimol/B4: 6.42921	Sterimol/L: 14.7002

Surface and Volume Properties
Accessible surface: 514.467	Positive charged surface: 356.629	Negative charged surface: 150.759	Volume: 266.875
Hydrophobic surface: 432.948	Hydrophilic surface: 81.519

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.