MMsINC Database Search


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MMsINC code: MMs01683754

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

s1cccc1C1N(CCc2c1cc(OC)c(OC)c2)C(=O)NCCC

InChI:

InChI=1/C19H24N2O3S/c1-4-8-20-19(22)21-9-7-13-11-15(23-2)16(24-3)12-14(13)18(21)17-6-5-10-25-17/h5-6,10-12,18H,4,7-9H2,1-3H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2733 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.65442	SlogP: 3.92787	Reactive groups: 0

Topological Properties
Globularity: 0.260971	Sterimol/B1: 3.20216	Sterimol/B2: 3.67526	Sterimol/B3: 7.11828
Sterimol/B4: 7.169	Sterimol/L: 16.3687

Surface and Volume Properties
Accessible surface: 626.977	Positive charged surface: 449.409	Negative charged surface: 177.568	Volume: 347.875
Hydrophobic surface: 550.572	Hydrophilic surface: 76.405

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.