MMsINC Database Search


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MMsINC code: MMs02846995

Type: Ionized
Formula: C₁₈H₁₃N₂O₂S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5299 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.13343	SlogP: 3.3399	Reactive groups: 0

Topological Properties
Globularity: 0.0768502	Sterimol/B1: 3.09421	Sterimol/B2: 3.30957	Sterimol/B3: 4.86386
Sterimol/B4: 6.54096	Sterimol/L: 15.5328

Surface and Volume Properties
Accessible surface: 553.474	Positive charged surface: 287.979	Negative charged surface: 265.495	Volume: 299.75
Hydrophobic surface: 422.34	Hydrophilic surface: 131.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02846994
PUBCHEM-ZINC02007260