MMsINC Database Search


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MMsINC code: MMs00178430

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

S(CC)c1ccccc1C(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C16H15NO3S/c1-2-21-15-6-4-3-5-12(15)16(18)17-11-7-8-13-14(9-11)20-10-19-13/h3-9H,2,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6335 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -4.65858	SlogP: 3.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0306507	Sterimol/B1: 1.97696	Sterimol/B2: 2.61856	Sterimol/B3: 3.57186
Sterimol/B4: 9.11556	Sterimol/L: 14.3808

Surface and Volume Properties
Accessible surface: 528.469	Positive charged surface: 333.27	Negative charged surface: 195.199	Volume: 277.125
Hydrophobic surface: 402.115	Hydrophilic surface: 126.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.