MMsINC Database Search


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MMsINC code: MMs01819764

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(=O)(=O)(n1ncc2CCN(c12)c1c(cccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2S/c1-14-7-9-18(10-8-14)26(24,25)23-20-17(13-21-23)11-12-22(20)19-15(2)5-4-6-16(19)3/h4-10,13H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.425 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -4.80314	SlogP: 3.73953	Reactive groups: 0

Topological Properties
Globularity: 0.234796	Sterimol/B1: 3.77625	Sterimol/B2: 5.69495	Sterimol/B3: 5.93119
Sterimol/B4: 6.42612	Sterimol/L: 13.5875

Surface and Volume Properties
Accessible surface: 560.874	Positive charged surface: 353.269	Negative charged surface: 207.605	Volume: 342.875
Hydrophobic surface: 500.886	Hydrophilic surface: 59.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.