MMsINC Database Search


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MMsINC code: MMs03345967

Type: Neutral
Formula: C₁₉H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(\N=C\c2cc3OCOc3cc2)cc1

InChI:

InChI=1/C19H16N4O4S/c1-13-8-9-20-19(22-13)23-28(24,25)16-5-3-15(4-6-16)21-11-14-2-7-17-18(10-14)27-12-26-17/h2-11H,12H2,1H3,(H,20,22,23)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7092 kcal/mol

Physical Properties
Molecular Weight: 396.427 g/mol	logS: -4.74455	SlogP: 3.06512	Reactive groups: 0

Topological Properties
Globularity: 0.0676181	Sterimol/B1: 2.48437	Sterimol/B2: 2.92783	Sterimol/B3: 5.33611
Sterimol/B4: 8.47138	Sterimol/L: 19.4999

Surface and Volume Properties
Accessible surface: 648.733	Positive charged surface: 398.524	Negative charged surface: 250.209	Volume: 345.5
Hydrophobic surface: 469.771	Hydrophilic surface: 178.962

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.