MMsINC Database Search


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MMsINC code: MMs03379743

Type: Neutral
Formula: C₁₅H₁₁NO₂S

SMILES:

S=C=Nc1ccccc1-c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C15H11NO2S/c17-15(18)9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)16-10-19/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.804 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -5.02572	SlogP: 3.71497	Reactive groups: 1

Topological Properties
Globularity: 0.0532524	Sterimol/B1: 2.49174	Sterimol/B2: 2.61422	Sterimol/B3: 3.64249
Sterimol/B4: 8.26183	Sterimol/L: 14.7972

Surface and Volume Properties
Accessible surface: 494.183	Positive charged surface: 246.689	Negative charged surface: 243.068	Volume: 252.25
Hydrophobic surface: 298.136	Hydrophilic surface: 196.047

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

MMs03379744
PUBCHEM-ZINC05766712