MMsINC Database Search


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MMsINC code: MMs01059307

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C19H25N3O4S/c23-19(20-10-12-26-13-11-20)15-21-9-6-16-14-17(4-5-18(16)21)27(24,25)22-7-2-1-3-8-22/h4-6,9,14H,1-3,7-8,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1277 kcal/mol

Physical Properties
Molecular Weight: 391.492 g/mol	logS: -2.59456	SlogP: 1.9411	Reactive groups: 0

Topological Properties
Globularity: 0.0528981	Sterimol/B1: 3.36712	Sterimol/B2: 3.45107	Sterimol/B3: 4.48457
Sterimol/B4: 6.29035	Sterimol/L: 18.9515

Surface and Volume Properties
Accessible surface: 633.693	Positive charged surface: 444.883	Negative charged surface: 183.28	Volume: 360.25
Hydrophobic surface: 530.291	Hydrophilic surface: 103.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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.