MMsINC Database Search


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MMsINC code: MMs01979840

Type: Neutral
Formula: C₁₉H₁₉N₅O₅S

SMILES:

S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C19H19N5O5S/c1-28-17-12-16(22-19(23-17)29-2)24-30(26,27)15-10-8-14(9-11-15)21-18(25)20-13-6-4-3-5-7-13/h3-12H,1-2H3,(H2,20,21,25)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4334 kcal/mol

Physical Properties
Molecular Weight: 429.457 g/mol	logS: -5.14177	SlogP: 2.9386	Reactive groups: 0

Topological Properties
Globularity: 0.127893	Sterimol/B1: 2.19098	Sterimol/B2: 3.20412	Sterimol/B3: 6.47642
Sterimol/B4: 9.37667	Sterimol/L: 18.3679

Surface and Volume Properties
Accessible surface: 680.337	Positive charged surface: 435.758	Negative charged surface: 244.579	Volume: 371.75
Hydrophobic surface: 491.38	Hydrophilic surface: 188.957

Pharmacophoric Properties
Hydrogen bond donors: 3	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.