MMsINC Database Search


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MMsINC code: MMs00524874

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(\N=C\c2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7775 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -4.5976	SlogP: 3.0452	Reactive groups: 0

Topological Properties
Globularity: 0.0618014	Sterimol/B1: 2.49286	Sterimol/B2: 4.21141	Sterimol/B3: 5.16762
Sterimol/B4: 7.6543	Sterimol/L: 19.5604

Surface and Volume Properties
Accessible surface: 669.613	Positive charged surface: 440.098	Negative charged surface: 229.515	Volume: 355
Hydrophobic surface: 500.153	Hydrophilic surface: 169.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.