MMsINC Database Search


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MMsINC code: MMs00208507

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccc(cc1OC)C

InChI:

InChI=1/C19H24N2O4S/c1-15-8-9-19(18(14-15)25-3)26(22,23)21-12-10-20(11-13-21)16-6-4-5-7-17(16)24-2/h4-9,14H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.921 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -3.74371	SlogP: 2.52312	Reactive groups: 0

Topological Properties
Globularity: 0.157949	Sterimol/B1: 3.08209	Sterimol/B2: 3.11075	Sterimol/B3: 6.00787
Sterimol/B4: 7.61589	Sterimol/L: 15.7558

Surface and Volume Properties
Accessible surface: 607.486	Positive charged surface: 424.454	Negative charged surface: 183.032	Volume: 353.125
Hydrophobic surface: 538.792	Hydrophilic surface: 68.694

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.