MMsINC Database Search


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MMsINC code: MMs00495193

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)(C)C

InChI:

InChI=1/C18H21NO2S/c1-18(2,12-14-8-10-16(20)11-9-14)19-17(21)22-13-15-6-4-3-5-7-15/h3-11,20H,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6275 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.70069	SlogP: 4.62267	Reactive groups: 0

Topological Properties
Globularity: 0.0313633	Sterimol/B1: 2.28176	Sterimol/B2: 2.37494	Sterimol/B3: 4.07748
Sterimol/B4: 4.87429	Sterimol/L: 19.9375

Surface and Volume Properties
Accessible surface: 573.347	Positive charged surface: 339.61	Negative charged surface: 233.737	Volume: 314.875
Hydrophobic surface: 425.374	Hydrophilic surface: 147.973

Pharmacophoric Properties
Hydrogen bond donors: 2	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.