MMsINC Database Search


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MMsINC code: MMs01058150

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1c(CNCc2cc(ccc2)C)c(cc1C(O)=O)C

InChI:

InChI=1/C15H17NO2S/c1-10-4-3-5-12(6-10)8-16-9-14-11(2)7-13(19-14)15(17)18/h3-7,16H,8-9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6985 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.45666	SlogP: 3.88574	Reactive groups: 0

Topological Properties
Globularity: 0.110059	Sterimol/B1: 2.43357	Sterimol/B2: 3.08221	Sterimol/B3: 5.20661
Sterimol/B4: 5.99871	Sterimol/L: 15.2792

Surface and Volume Properties
Accessible surface: 533.964	Positive charged surface: 303.412	Negative charged surface: 230.551	Volume: 268.375
Hydrophobic surface: 408.745	Hydrophilic surface: 125.219

Pharmacophoric Properties
Hydrogen bond donors: 3	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.