MMsINC Database Search


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MMsINC code: MMs00518315

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1oc2c(n1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H20N4O4S/c1-14(24)20-15-6-8-16(9-7-15)28(25,26)23-12-10-22(11-13-23)19-21-17-4-2-3-5-18(17)27-19/h2-9H,10-13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.84 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -4.61023	SlogP: 2.2971	Reactive groups: 0

Topological Properties
Globularity: 0.0340525	Sterimol/B1: 2.48593	Sterimol/B2: 3.42035	Sterimol/B3: 4.92074
Sterimol/B4: 5.65062	Sterimol/L: 21.6841

Surface and Volume Properties
Accessible surface: 649.205	Positive charged surface: 404.143	Negative charged surface: 245.062	Volume: 353.5
Hydrophobic surface: 494.668	Hydrophilic surface: 154.537

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.