MMsINC Database Search


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MMsINC code: MMs01894159

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(\N=C\c2ccccc2)cc1

InChI:

InChI=1/C19H18N4O4S/c1-26-18-12-17(21-19(22-18)27-2)23-28(24,25)16-10-8-15(9-11-16)20-13-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,22,23)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2177 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -5.19934	SlogP: 3.0452	Reactive groups: 0

Topological Properties
Globularity: 0.0878868	Sterimol/B1: 2.60281	Sterimol/B2: 2.64402	Sterimol/B3: 5.75607
Sterimol/B4: 8.85912	Sterimol/L: 18.2065

Surface and Volume Properties
Accessible surface: 656.721	Positive charged surface: 420.088	Negative charged surface: 236.634	Volume: 356.75
Hydrophobic surface: 510.07	Hydrophilic surface: 146.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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.