MMsINC Database Search


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MMsINC code: MMs02669146

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C)c(OCC)c(C)c1C

InChI:

InChI=1/C18H23NO3S/c1-5-22-18-13(2)11-17(14(3)15(18)4)23(20,21)19-12-16-9-7-6-8-10-16/h6-11,19H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2729 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -3.84976	SlogP: 3.75546	Reactive groups: 0

Topological Properties
Globularity: 0.163956	Sterimol/B1: 2.41642	Sterimol/B2: 3.25807	Sterimol/B3: 6.13896
Sterimol/B4: 6.6473	Sterimol/L: 16.282

Surface and Volume Properties
Accessible surface: 583.462	Positive charged surface: 342.628	Negative charged surface: 240.835	Volume: 325.375
Hydrophobic surface: 479.792	Hydrophilic surface: 103.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.