MMsINC Database Search


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MMsINC code: MMs00191970

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncnc(OC)c2)cc1)c1ccccc1

InChI:

InChI=1/C19H18N4O4S2/c1-27-19-11-17(20-13-21-19)23-29(25,26)16-9-7-14(8-10-16)22-18(24)12-28-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8727 kcal/mol

Physical Properties
Molecular Weight: 430.509 g/mol	logS: -5.64031	SlogP: 3.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0334023	Sterimol/B1: 2.06179	Sterimol/B2: 2.6847	Sterimol/B3: 4.54628
Sterimol/B4: 9.30024	Sterimol/L: 21.062

Surface and Volume Properties
Accessible surface: 686.466	Positive charged surface: 407.288	Negative charged surface: 279.178	Volume: 373.625
Hydrophobic surface: 463.701	Hydrophilic surface: 222.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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.