MMsINC Database Search


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MMsINC code: MMs02669123

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1OC)C(C)(C)C

InChI:

InChI=1/C18H23NO3S/c1-18(2,3)15-10-11-16(22-4)17(12-15)23(20,21)19-13-14-8-6-5-7-9-14/h5-12,19H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3493 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -5.06072	SlogP: 3.7376	Reactive groups: 0

Topological Properties
Globularity: 0.110199	Sterimol/B1: 3.0942	Sterimol/B2: 4.23732	Sterimol/B3: 5.36549
Sterimol/B4: 5.90001	Sterimol/L: 16.2628

Surface and Volume Properties
Accessible surface: 587.103	Positive charged surface: 350.922	Negative charged surface: 236.181	Volume: 322.25
Hydrophobic surface: 451.718	Hydrophilic surface: 135.385

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.