MMsINC Database Search


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MMsINC code: MMs02763544

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C(CC)C)c(OC)cc1

InChI:

InChI=1/C18H23NO3S/c1-4-14(2)17-12-16(10-11-18(17)22-3)23(20,21)19-13-15-8-6-5-7-9-15/h5-12,14,19H,4,13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5487 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.74727	SlogP: 3.9536	Reactive groups: 0

Topological Properties
Globularity: 0.162892	Sterimol/B1: 2.50682	Sterimol/B2: 2.55444	Sterimol/B3: 6.67735
Sterimol/B4: 6.97248	Sterimol/L: 15.1469

Surface and Volume Properties
Accessible surface: 600.637	Positive charged surface: 379.083	Negative charged surface: 221.554	Volume: 325.375
Hydrophobic surface: 474.003	Hydrophilic surface: 126.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.