MMsINC Database Search


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MMsINC code: MMs01229993

Type: Neutral
Formula: C₁₉H₁₉NO₂S

SMILES:

S(=O)(=O)(N(CC)c1cc2c(cc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H19NO2S/c1-3-20(23(21,22)19-12-8-15(2)9-13-19)18-11-10-16-6-4-5-7-17(16)14-18/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7189 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -5.80131	SlogP: 4.36342	Reactive groups: 0

Topological Properties
Globularity: 0.090276	Sterimol/B1: 2.18795	Sterimol/B2: 2.7956	Sterimol/B3: 6.16959
Sterimol/B4: 7.75323	Sterimol/L: 14.5828

Surface and Volume Properties
Accessible surface: 544.257	Positive charged surface: 285.992	Negative charged surface: 247.751	Volume: 314.75
Hydrophobic surface: 468.991	Hydrophilic surface: 75.266

Pharmacophoric Properties
Hydrogen bond donors: 0	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.