MMsINC Database Search


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MMsINC code: MMs02799519

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H23N3O3S/c1-15-7-8-17(19(23)21-14-16-6-5-9-20-13-16)12-18(15)26(24,25)22-10-3-2-4-11-22/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8857 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -2.86895	SlogP: 2.76102	Reactive groups: 0

Topological Properties
Globularity: 0.0514784	Sterimol/B1: 2.50798	Sterimol/B2: 3.79782	Sterimol/B3: 4.0916
Sterimol/B4: 6.924	Sterimol/L: 19.0694

Surface and Volume Properties
Accessible surface: 619.143	Positive charged surface: 406.15	Negative charged surface: 212.994	Volume: 349.875
Hydrophobic surface: 506.845	Hydrophilic surface: 112.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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.