MMsINC Database Search


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MMsINC code: MMs02803157

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

s1cccc1-c1nc2n(C=CC=C2)c1Nc1cc2OCOc2cc1

InChI:

InChI=1/C18H13N3O2S/c1-2-8-21-16(5-1)20-17(15-4-3-9-24-15)18(21)19-12-6-7-13-14(10-12)23-11-22-13/h1-10,19H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.927 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -4.52013	SlogP: 4.5814	Reactive groups: 0

Topological Properties
Globularity: 0.0798398	Sterimol/B1: 2.50115	Sterimol/B2: 3.6131	Sterimol/B3: 3.79657
Sterimol/B4: 11.0072	Sterimol/L: 14.1829

Surface and Volume Properties
Accessible surface: 549.912	Positive charged surface: 309.426	Negative charged surface: 240.485	Volume: 300.875
Hydrophobic surface: 460.471	Hydrophilic surface: 89.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.