MMsINC Database Search


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MMsINC code: MMs00513152

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C19H20N2O3S/c22-19-12-16(13-20-19)14-7-9-17(10-8-14)25(23,24)21-11-3-5-15-4-1-2-6-18(15)21/h1-2,4,6-10,16H,3,5,11-13H2,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9777 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -3.62086	SlogP: 2.43157	Reactive groups: 0

Topological Properties
Globularity: 0.0939471	Sterimol/B1: 2.52626	Sterimol/B2: 4.05142	Sterimol/B3: 4.46219
Sterimol/B4: 7.70304	Sterimol/L: 16.1605

Surface and Volume Properties
Accessible surface: 570.009	Positive charged surface: 345.576	Negative charged surface: 224.433	Volume: 324.5
Hydrophobic surface: 431.247	Hydrophilic surface: 138.762

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.