MMsINC Database Search


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MMsINC code: MMs00960898

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC)c1cc2CCN(c2cc1)C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1898 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.52496	SlogP: 3.34884	Reactive groups: 0

Topological Properties
Globularity: 0.0967779	Sterimol/B1: 2.81951	Sterimol/B2: 3.31062	Sterimol/B3: 4.7437
Sterimol/B4: 8.7724	Sterimol/L: 15.9355

Surface and Volume Properties
Accessible surface: 613.478	Positive charged surface: 390.516	Negative charged surface: 222.962	Volume: 337.375
Hydrophobic surface: 460.982	Hydrophilic surface: 152.496

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.