MMsINC Database Search


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MMsINC code: MMs03236029

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(=O)(=O)(C(n1nnc2c1cccc2)(CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O2S/c1-4-18(5-2,21-17-9-7-6-8-16(17)19-20-21)24(22,23)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7235 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.57354	SlogP: 3.99792	Reactive groups: 0

Topological Properties
Globularity: 0.115777	Sterimol/B1: 2.37363	Sterimol/B2: 3.94106	Sterimol/B3: 4.53941
Sterimol/B4: 7.36654	Sterimol/L: 16.5144

Surface and Volume Properties
Accessible surface: 540.543	Positive charged surface: 278.943	Negative charged surface: 261.6	Volume: 323
Hydrophobic surface: 424.652	Hydrophilic surface: 115.891

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.