MMsINC Database Search


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MMsINC code: MMs00855577

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N(CCCc1[nH]c2c(n1)cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O2S/c1-14-9-11-15(12-10-14)24(22,23)21(2)13-5-8-18-19-16-6-3-4-7-17(16)20-18/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2228 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.05502	SlogP: 3.12459	Reactive groups: 0

Topological Properties
Globularity: 0.0985084	Sterimol/B1: 2.15971	Sterimol/B2: 3.35579	Sterimol/B3: 4.08637
Sterimol/B4: 9.66936	Sterimol/L: 15.1769

Surface and Volume Properties
Accessible surface: 589.682	Positive charged surface: 370.013	Negative charged surface: 219.669	Volume: 328.875
Hydrophobic surface: 495.87	Hydrophilic surface: 93.812

Pharmacophoric Properties
Hydrogen bond donors: 2	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.