MMsINC Database Search


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MMsINC code: MMs01035642

Type: Neutral
Formula: C₁₇H₁₂N₂O₃S

SMILES:

s1c(cc(NC(=O)c2ccncc2)c1C(O)=O)-c1ccccc1

InChI:

InChI=1/C17H12N2O3S/c20-16(12-6-8-18-9-7-12)19-13-10-14(23-15(13)17(21)22)11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.933 kcal/mol

Physical Properties
Molecular Weight: 324.36 g/mol	logS: -4.26798	SlogP: 3.7606	Reactive groups: 0

Topological Properties
Globularity: 0.000505156	Sterimol/B1: 2.19302	Sterimol/B2: 2.21696	Sterimol/B3: 3.42999
Sterimol/B4: 8.40594	Sterimol/L: 16.0802

Surface and Volume Properties
Accessible surface: 542.712	Positive charged surface: 293.75	Negative charged surface: 248.963	Volume: 288.375
Hydrophobic surface: 408.606	Hydrophilic surface: 134.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01035643
CHEMDIV-ZINC06808155