MMsINC Database Search


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MMsINC code: MMs00852037

Type: Neutral
Formula: C₁₉H₂₁NO₃S

SMILES:

S(=O)(=O)(C1(CC1)C(=O)Nc1ccccc1CC)c1ccc(cc1)C

InChI:

InChI=1/C19H21NO3S/c1-3-15-6-4-5-7-17(15)20-18(21)19(12-13-19)24(22,23)16-10-8-14(2)9-11-16/h4-11H,3,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7738 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -5.22399	SlogP: 3.50239	Reactive groups: 0

Topological Properties
Globularity: 0.249172	Sterimol/B1: 2.56115	Sterimol/B2: 4.34336	Sterimol/B3: 6.91645
Sterimol/B4: 7.38504	Sterimol/L: 13.1935

Surface and Volume Properties
Accessible surface: 565.007	Positive charged surface: 313.934	Negative charged surface: 251.073	Volume: 331.25
Hydrophobic surface: 460.225	Hydrophilic surface: 104.782

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.