MMsINC Database Search


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MMsINC code: MMs01047271

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1CCN(c2c1cccc2)C(=O)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C19H20N2O2S/c22-18(20-14-15-6-2-1-3-7-15)10-11-19(23)21-12-13-24-17-9-5-4-8-16(17)21/h1-9H,10-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.108 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.35553	SlogP: 3.4883	Reactive groups: 0

Topological Properties
Globularity: 0.0336175	Sterimol/B1: 3.57397	Sterimol/B2: 3.85599	Sterimol/B3: 4.04035
Sterimol/B4: 6.2404	Sterimol/L: 19.1874

Surface and Volume Properties
Accessible surface: 613.741	Positive charged surface: 376.929	Negative charged surface: 236.813	Volume: 326.625
Hydrophobic surface: 501.667	Hydrophilic surface: 112.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.