MMsINC Database Search


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MMsINC code: MMs02937511

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)N)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H24N2O3S/c1-13-5-7-17(8-6-13)11-21(12-18(20)22)25(23,24)19-15(3)9-14(2)10-16(19)4/h5-10H,11-12H2,1-4H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.002 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.61368	SlogP: 2.86288	Reactive groups: 0

Topological Properties
Globularity: 0.0829774	Sterimol/B1: 3.71351	Sterimol/B2: 4.00685	Sterimol/B3: 4.52473
Sterimol/B4: 6.126	Sterimol/L: 17.1295

Surface and Volume Properties
Accessible surface: 582.18	Positive charged surface: 345.969	Negative charged surface: 236.211	Volume: 345.125
Hydrophobic surface: 456.235	Hydrophilic surface: 125.945

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.