MMsINC Database Search


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MMsINC code: MMs00241667

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccncc1)Cc1ccccc1

InChI:

InChI=1/C19H23N3O3S/c23-19(21-14-16-6-10-20-11-7-16)18-8-12-22(13-9-18)26(24,25)15-17-4-2-1-3-5-17/h1-7,10-11,18H,8-9,12-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1655 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -2.23367	SlogP: 2.4726	Reactive groups: 0

Topological Properties
Globularity: 0.0571614	Sterimol/B1: 3.20017	Sterimol/B2: 3.62024	Sterimol/B3: 4.68583
Sterimol/B4: 6.2134	Sterimol/L: 19.78

Surface and Volume Properties
Accessible surface: 641.087	Positive charged surface: 426.361	Negative charged surface: 214.727	Volume: 348
Hydrophobic surface: 531.349	Hydrophilic surface: 109.738

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.