MMsINC Database Search


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MMsINC code: MMs03242453

Type: Neutral
Formula: C₁₈H₁₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(\N=C\c2cc3OCOc3cc2)cc1

InChI:

InChI=1/C18H14N4O4S/c23-27(24,22-18-19-8-1-9-20-18)15-5-3-14(4-6-15)21-11-13-2-7-16-17(10-13)26-12-25-16/h1-11H,12H2,(H,19,20,22)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4733 kcal/mol

Physical Properties
Molecular Weight: 382.4 g/mol	logS: -4.43116	SlogP: 2.7567	Reactive groups: 0

Topological Properties
Globularity: 0.052808	Sterimol/B1: 2.56321	Sterimol/B2: 3.85696	Sterimol/B3: 4.40108
Sterimol/B4: 8.00909	Sterimol/L: 18.8709

Surface and Volume Properties
Accessible surface: 609.437	Positive charged surface: 379.406	Negative charged surface: 230.031	Volume: 327.25
Hydrophobic surface: 422.93	Hydrophilic surface: 186.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.