MMsINC Database Search


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MMsINC code: MMs02934760

Type: Neutral
Formula: C₁₉H₂₅NO₃S

SMILES:

S(=O)(=O)(NCCOc1ccc(cc1)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H25NO3S/c1-15-5-11-18(12-6-15)24(21,22)20-13-14-23-17-9-7-16(8-10-17)19(2,3)4/h5-12,20H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4891 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -5.56108	SlogP: 3.64982	Reactive groups: 0

Topological Properties
Globularity: 0.0544152	Sterimol/B1: 2.45967	Sterimol/B2: 2.64053	Sterimol/B3: 5.54009
Sterimol/B4: 7.23687	Sterimol/L: 18.943

Surface and Volume Properties
Accessible surface: 634.338	Positive charged surface: 381.434	Negative charged surface: 252.904	Volume: 341.125
Hydrophobic surface: 499.476	Hydrophilic surface: 134.862

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.