MMsINC Database Search


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MMsINC code: MMs01623003

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1c(CC)c(cc1C(=O)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C15H17NO2S/c1-4-13-10(2)9-14(19-13)15(17)16-11-5-7-12(18-3)8-6-11/h5-9H,4H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7383 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.88755	SlogP: 3.87979	Reactive groups: 0

Topological Properties
Globularity: 0.0202258	Sterimol/B1: 2.19914	Sterimol/B2: 2.31803	Sterimol/B3: 3.56654
Sterimol/B4: 5.78627	Sterimol/L: 17.4925

Surface and Volume Properties
Accessible surface: 525.541	Positive charged surface: 332.215	Negative charged surface: 193.326	Volume: 269.75
Hydrophobic surface: 450.248	Hydrophilic surface: 75.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.