MMsINC Database Search


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MMsINC code: MMs00254586

Type: Tautomer
Formula: C₁₄H₁₀N₂O₃S

SMILES:

s1cccc1/C(/O)=C/1\C(NC(=O)C\1=O)c1cccnc1

InChI:

InChI=1/C14H10N2O3S/c17-12(9-4-2-6-20-9)10-11(16-14(19)13(10)18)8-3-1-5-15-7-8/h1-7,11,17H,(H,16,19)/b12-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2266 kcal/mol

Physical Properties
Molecular Weight: 286.311 g/mol	logS: -2.51712	SlogP: 1.9479	Reactive groups: 1

Topological Properties
Globularity: 0.157478	Sterimol/B1: 2.41702	Sterimol/B2: 3.57849	Sterimol/B3: 3.7479
Sterimol/B4: 7.79865	Sterimol/L: 12.8498

Surface and Volume Properties
Accessible surface: 467.608	Positive charged surface: 262.644	Negative charged surface: 204.964	Volume: 247.125
Hydrophobic surface: 318.929	Hydrophilic surface: 148.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00254583
ASINEX-ZINC01432114