MMsINC Database Search


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MMsINC code: MMs01033789

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1c(ccc1C(O)=O)CNCc1ccc(cc1)C

InChI:

InChI=1/C14H15NO2S/c1-10-2-4-11(5-3-10)8-15-9-12-6-7-13(18-12)14(16)17/h2-7,15H,8-9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.879 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.29619	SlogP: 3.57732	Reactive groups: 0

Topological Properties
Globularity: 0.0871153	Sterimol/B1: 2.8042	Sterimol/B2: 2.94508	Sterimol/B3: 4.42486
Sterimol/B4: 5.49458	Sterimol/L: 16.2772

Surface and Volume Properties
Accessible surface: 519.079	Positive charged surface: 290.134	Negative charged surface: 228.945	Volume: 251.375
Hydrophobic surface: 391.983	Hydrophilic surface: 127.096

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.