MMsINC Database Search


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MMsINC code: MMs00250857

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)NCc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H23N3O4S/c1-26-17-7-9-18(10-8-17)27(24,25)22-13-11-21(12-14-22)19(23)20-15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2965 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -3.17336	SlogP: 2.1777	Reactive groups: 0

Topological Properties
Globularity: 0.068476	Sterimol/B1: 2.43079	Sterimol/B2: 3.38402	Sterimol/B3: 6.12223
Sterimol/B4: 6.72383	Sterimol/L: 19.3423

Surface and Volume Properties
Accessible surface: 662.112	Positive charged surface: 435.387	Negative charged surface: 226.725	Volume: 359.875
Hydrophobic surface: 554.035	Hydrophilic surface: 108.077

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.