MMsINC Database Search


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MMsINC code: MMs01053750

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C19H22N2O3S/c1-4-15-7-5-6-8-18(15)20-25(23,24)17-9-10-19-16(12-17)11-13(2)21(19)14(3)22/h5-10,12-13,20H,4,11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1464 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.33695	SlogP: 3.34724	Reactive groups: 0

Topological Properties
Globularity: 0.187346	Sterimol/B1: 2.53063	Sterimol/B2: 2.91986	Sterimol/B3: 6.65048
Sterimol/B4: 7.39196	Sterimol/L: 13.8098

Surface and Volume Properties
Accessible surface: 566.978	Positive charged surface: 331.695	Negative charged surface: 235.283	Volume: 337
Hydrophobic surface: 424.094	Hydrophilic surface: 142.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.