MMsINC Database Search


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MMsINC code: MMs00096681

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O2S/c1-13-5-8-15(9-6-13)24(22,23)20-14-7-10-17-16(11-14)19-12-21(17)18(2,3)4/h5-12,20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3896 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.81598	SlogP: 4.21202	Reactive groups: 0

Topological Properties
Globularity: 0.119542	Sterimol/B1: 2.19286	Sterimol/B2: 3.95401	Sterimol/B3: 4.27734
Sterimol/B4: 8.28517	Sterimol/L: 14.6376

Surface and Volume Properties
Accessible surface: 579.82	Positive charged surface: 339.437	Negative charged surface: 240.384	Volume: 326.625
Hydrophobic surface: 420.479	Hydrophilic surface: 159.341

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.