MMsINC Database Search


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MMsINC code: MMs02846994

Type: Neutral
Formula: C₁₈H₁₄N₂O₂S

SMILES:

S(c1ccc(Nc2ncccc2C(O)=O)cc1)c1ccccc1

InChI:

InChI=1/C18H14N2O2S/c21-18(22)16-7-4-12-19-17(16)20-13-8-10-15(11-9-13)23-14-5-2-1-3-6-14/h1-12H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8258 kcal/mol

Physical Properties
Molecular Weight: 322.388 g/mol	logS: -4.87298	SlogP: 4.6746	Reactive groups: 0

Topological Properties
Globularity: 0.0803952	Sterimol/B1: 2.33018	Sterimol/B2: 3.56919	Sterimol/B3: 5.3059
Sterimol/B4: 5.94706	Sterimol/L: 16.546

Surface and Volume Properties
Accessible surface: 558.661	Positive charged surface: 314.245	Negative charged surface: 244.417	Volume: 297.375
Hydrophobic surface: 419.556	Hydrophilic surface: 139.105

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules

MMs02846995
PUBCHEM-ZINC02007260