MMsINC Database Search


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MMsINC code: MMs02678741

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(CC(OCC)=O)c1nc2cc(OC)ccc2cc1CC

InChI:

InChI=1/C16H19NO3S/c1-4-11-8-12-6-7-13(19-3)9-14(12)17-16(11)21-10-15(18)20-5-2/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2101 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -4.76753	SlogP: 3.46097	Reactive groups: 1

Topological Properties
Globularity: 0.0235814	Sterimol/B1: 2.07949	Sterimol/B2: 2.51071	Sterimol/B3: 3.46734
Sterimol/B4: 10.3277	Sterimol/L: 16.5092

Surface and Volume Properties
Accessible surface: 582.695	Positive charged surface: 401.155	Negative charged surface: 175.572	Volume: 295.375
Hydrophobic surface: 447.032	Hydrophilic surface: 135.663

Pharmacophoric Properties
Hydrogen bond donors: 0	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.