MMsINC Database Search


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MMsINC code: MMs01115838

Type: Neutral
Formula: C₁₉H₂₅NO₂S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H25NO2S/c1-14-12-15(2)19(16(3)13-14)23(21,22)20-17(4)10-11-18-8-6-5-7-9-18/h5-9,12-13,17,20H,10-11H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1419 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -4.37607	SlogP: 3.91143	Reactive groups: 0

Topological Properties
Globularity: 0.072102	Sterimol/B1: 3.13999	Sterimol/B2: 3.48896	Sterimol/B3: 4.90473
Sterimol/B4: 5.68666	Sterimol/L: 17.9833

Surface and Volume Properties
Accessible surface: 585.078	Positive charged surface: 345.672	Negative charged surface: 239.406	Volume: 334.625
Hydrophobic surface: 514.265	Hydrophilic surface: 70.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.