MMsINC Database Search


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MMsINC code: MMs00129635

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S(CC(OCC)=O)c1nc2cc(OC)ccc2cc1C

InChI:

InChI=1/C15H17NO3S/c1-4-19-14(17)9-20-15-10(2)7-11-5-6-12(18-3)8-13(11)16-15/h5-8H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6888 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -4.25231	SlogP: 3.20702	Reactive groups: 1

Topological Properties
Globularity: 0.0121867	Sterimol/B1: 2.3758	Sterimol/B2: 2.51193	Sterimol/B3: 3.59037
Sterimol/B4: 8.30084	Sterimol/L: 16.5142

Surface and Volume Properties
Accessible surface: 551.126	Positive charged surface: 371.684	Negative charged surface: 174.604	Volume: 278.25
Hydrophobic surface: 432.526	Hydrophilic surface: 118.6

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.