MMsINC Database Search


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MMsINC code: MMs03294745

Type: Neutral
Formula: C₁₇H₁₇NO₂S

SMILES:

S1CC(=O)N(C(C)c2ccccc2)C1c1ccc(O)cc1

InChI:

InChI=1/C17H17NO2S/c1-12(13-5-3-2-4-6-13)18-16(20)11-21-17(18)14-7-9-15(19)10-8-14/h2-10,12,17,19H,11H2,1H3/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2849 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -4.17963	SlogP: 3.9184	Reactive groups: 0

Topological Properties
Globularity: 0.176653	Sterimol/B1: 2.20291	Sterimol/B2: 5.22431	Sterimol/B3: 5.75589
Sterimol/B4: 6.1051	Sterimol/L: 14.0716

Surface and Volume Properties
Accessible surface: 509.871	Positive charged surface: 297.035	Negative charged surface: 212.837	Volume: 287.125
Hydrophobic surface: 384.172	Hydrophilic surface: 125.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.