MMsINC Database Search


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MMsINC code: MMs00927263

Type: Neutral
Formula: C₁₂H₁₀N₂O₃S

SMILES:

s1cccc1CNC(=O)c1cccnc1C(O)=O

InChI:

InChI=1/C12H10N2O3S/c15-11(14-7-8-3-2-6-18-8)9-4-1-5-13-10(9)12(16)17/h1-6H,7H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.611 kcal/mol

Physical Properties
Molecular Weight: 262.289 g/mol	logS: -1.96976	SlogP: 2.0377	Reactive groups: 0

Topological Properties
Globularity: 0.0511444	Sterimol/B1: 2.55025	Sterimol/B2: 3.38846	Sterimol/B3: 3.85042
Sterimol/B4: 7.03033	Sterimol/L: 13.6655

Surface and Volume Properties
Accessible surface: 471.614	Positive charged surface: 250.047	Negative charged surface: 221.568	Volume: 228.25
Hydrophobic surface: 325.662	Hydrophilic surface: 145.952

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

MMs00927264
CHEMDIV-ZINC04111716