MMsINC Database Search


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MMsINC code: MMs00271565

Type: Neutral
Formula: C₁₄H₁₁NO₃S

SMILES:

S(CC(=O)c1ccccc1)c1ncccc1C(O)=O

InChI:

InChI=1/C14H11NO3S/c16-12(10-5-2-1-3-6-10)9-19-13-11(14(17)18)7-4-8-15-13/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7874 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.52805	SlogP: 2.7548	Reactive groups: 0

Topological Properties
Globularity: 0.00341794	Sterimol/B1: 2.3735	Sterimol/B2: 2.37659	Sterimol/B3: 4.17914
Sterimol/B4: 4.9679	Sterimol/L: 15.158

Surface and Volume Properties
Accessible surface: 490.466	Positive charged surface: 281.633	Negative charged surface: 208.833	Volume: 246.75
Hydrophobic surface: 337.913	Hydrophilic surface: 152.553

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00271566
ASINEX-ZINC02451124