MMsINC Database Search


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MMsINC code: MMs00601869

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S1C(C)C(=O)NC1c1c(OC)cc(OC)cc1OC

InChI:

InChI=1/C13H17NO4S/c1-7-12(15)14-13(19-7)11-9(17-3)5-8(16-2)6-10(11)18-4/h5-7,13H,1-4H3,(H,14,15)/t7-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0164 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -3.03081	SlogP: 2.058	Reactive groups: 0

Topological Properties
Globularity: 0.107564	Sterimol/B1: 2.22263	Sterimol/B2: 4.8095	Sterimol/B3: 5.38368
Sterimol/B4: 6.22064	Sterimol/L: 13.7064

Surface and Volume Properties
Accessible surface: 496.678	Positive charged surface: 386.401	Negative charged surface: 110.278	Volume: 258.625
Hydrophobic surface: 383.758	Hydrophilic surface: 112.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.