MMsINC Database Search


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MMsINC code: MMs00852061

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(=O)(=O)(C1(CC1)C(=O)Nc1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO3S/c1-13-6-8-16(9-7-13)23(21,22)18(10-11-18)17(20)19-15-5-3-4-14(2)12-15/h3-9,12H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0781 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.02222	SlogP: 3.24844	Reactive groups: 0

Topological Properties
Globularity: 0.194618	Sterimol/B1: 2.0808	Sterimol/B2: 4.21085	Sterimol/B3: 4.68901
Sterimol/B4: 10.2106	Sterimol/L: 13.1419

Surface and Volume Properties
Accessible surface: 559.749	Positive charged surface: 301.896	Negative charged surface: 257.853	Volume: 309.5
Hydrophobic surface: 452.327	Hydrophilic surface: 107.422

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.