MMsINC Database Search


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MMsINC code: MMs02097980

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O2S/c1-12(2)22-11-20-19-17(22)10-14(4)15(5)18(19)21-25(23,24)16-8-6-13(3)7-9-16/h6-12,21H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.129 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -5.12316	SlogP: 4.43876	Reactive groups: 0

Topological Properties
Globularity: 0.282917	Sterimol/B1: 2.24093	Sterimol/B2: 2.48041	Sterimol/B3: 6.90257
Sterimol/B4: 9.13497	Sterimol/L: 13.1402

Surface and Volume Properties
Accessible surface: 577.637	Positive charged surface: 342.917	Negative charged surface: 234.721	Volume: 338.375
Hydrophobic surface: 464.368	Hydrophilic surface: 113.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.