MMsINC Database Search


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MMsINC code: MMs00254583

Type: Neutral
Formula: C₁₄H₁₀N₂O₃S

SMILES:

s1cccc1C(=O)C=1C(NC(=O)C=1O)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/h1-7,11,18H,(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7546 kcal/mol

Physical Properties
Molecular Weight: 286.311 g/mol	logS: -2.51712	SlogP: 2.1045	Reactive groups: 1

Topological Properties
Globularity: 0.185048	Sterimol/B1: 2.51184	Sterimol/B2: 3.38792	Sterimol/B3: 4.11662
Sterimol/B4: 8.48023	Sterimol/L: 12.0421

Surface and Volume Properties
Accessible surface: 471.848	Positive charged surface: 251.016	Negative charged surface: 220.832	Volume: 250.25
Hydrophobic surface: 309.092	Hydrophilic surface: 162.756

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

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Ions/Tautomers related molecules

MMs00254585 ASINEX-ZINC01432114	MMs00254587 ASINEX-ZINC01432114	MMs00254584 ASINEX-ZINC01432114
MMs00254586 ASINEX-ZINC01432114