MMsINC Database Search


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MMsINC code: MMs00986519

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCc2c1cccc2)C)c1c2ncccc2ccc1

InChI:

InChI=1/C20H19N3O3S/c1-22(14-19(24)23-13-11-15-6-2-3-9-17(15)23)27(25,26)18-10-4-7-16-8-5-12-21-20(16)18/h2-10,12H,11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8713 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -3.96129	SlogP: 2.44457	Reactive groups: 0

Topological Properties
Globularity: 0.102104	Sterimol/B1: 2.28401	Sterimol/B2: 2.89557	Sterimol/B3: 5.16363
Sterimol/B4: 7.44008	Sterimol/L: 15.7621

Surface and Volume Properties
Accessible surface: 597.396	Positive charged surface: 361.263	Negative charged surface: 230.991	Volume: 344.625
Hydrophobic surface: 515.97	Hydrophilic surface: 81.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.