MMsINC Database Search


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MMsINC code: MMs00927489

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7685 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.21076	SlogP: 3.11919	Reactive groups: 0

Topological Properties
Globularity: 0.0792826	Sterimol/B1: 2.17301	Sterimol/B2: 2.69464	Sterimol/B3: 6.10547
Sterimol/B4: 7.64868	Sterimol/L: 15.9898

Surface and Volume Properties
Accessible surface: 587.314	Positive charged surface: 352.027	Negative charged surface: 235.286	Volume: 341
Hydrophobic surface: 476.44	Hydrophilic surface: 110.874

Pharmacophoric Properties
Hydrogen bond donors: 0	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.