MMsINC Database Search


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MMsINC code: MMs03717842

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1CC(=O)N(CCc2cccnc2)C1c1ccccc1OCC=C

InChI:

InChI=1/C19H20N2O2S/c1-2-12-23-17-8-4-3-7-16(17)19-21(18(22)14-24-19)11-9-15-6-5-10-20-13-15/h2-8,10,13,19H,1,9,11-12,14H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8256 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -3.56431	SlogP: 3.55857	Reactive groups: 0

Topological Properties
Globularity: 0.295497	Sterimol/B1: 2.47992	Sterimol/B2: 3.17973	Sterimol/B3: 7.75358
Sterimol/B4: 9.10559	Sterimol/L: 13.9206

Surface and Volume Properties
Accessible surface: 604.242	Positive charged surface: 371.739	Negative charged surface: 232.504	Volume: 331.125
Hydrophobic surface: 454.159	Hydrophilic surface: 150.083

Pharmacophoric Properties
Hydrogen bond donors: 0	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.