MMsINC Database Search


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MMsINC code: MMs01965477

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N(Cc1onc(n1)-c1ccccc1)C)C)c1ccccc1

InChI:

InChI=1/C19H20N4O4S/c1-22(13-17-20-19(21-27-17)15-9-5-3-6-10-15)18(24)14-23(2)28(25,26)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7279 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -4.93177	SlogP: 2.2821	Reactive groups: 0

Topological Properties
Globularity: 0.177887	Sterimol/B1: 2.03022	Sterimol/B2: 4.75901	Sterimol/B3: 5.38497
Sterimol/B4: 9.44502	Sterimol/L: 15.7933

Surface and Volume Properties
Accessible surface: 643.91	Positive charged surface: 394.304	Negative charged surface: 249.607	Volume: 362.5
Hydrophobic surface: 523.492	Hydrophilic surface: 120.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.