MMsINC Database Search


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MMsINC code: MMs00264014

Type: Neutral
Formula: C₁₆H₁₅NO₂S

SMILES:

S(CCOc1ccc(cc1)C)c1oc2c(n1)cccc2

InChI:

InChI=1/C16H15NO2S/c1-12-6-8-13(9-7-12)18-10-11-20-16-17-14-4-2-3-5-15(14)19-16/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1068 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -5.95667	SlogP: 4.30732	Reactive groups: 0

Topological Properties
Globularity: 0.00508533	Sterimol/B1: 2.37819	Sterimol/B2: 2.51227	Sterimol/B3: 3.91997
Sterimol/B4: 4.05535	Sterimol/L: 19.3757

Surface and Volume Properties
Accessible surface: 557.19	Positive charged surface: 318.621	Negative charged surface: 238.57	Volume: 273.25
Hydrophobic surface: 466.844	Hydrophilic surface: 90.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.