MMsINC Database Search


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MMsINC code: MMs00404610

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C19H23N3O3S/c1-15-8-11-22(12-9-15)19(23)17-4-6-18(7-5-17)26(24,25)21-14-16-3-2-10-20-13-16/h2-7,10,13,15,21H,8-9,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0398 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -3.04213	SlogP: 2.6986	Reactive groups: 0

Topological Properties
Globularity: 0.0568056	Sterimol/B1: 2.92578	Sterimol/B2: 3.88604	Sterimol/B3: 4.90331
Sterimol/B4: 5.16539	Sterimol/L: 20.0691

Surface and Volume Properties
Accessible surface: 638.783	Positive charged surface: 420.08	Negative charged surface: 218.703	Volume: 348.125
Hydrophobic surface: 484.43	Hydrophilic surface: 154.353

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.