MMsINC Database Search


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MMsINC code: MMs01886753

Type: Neutral
Formula: C₁₄H₁₁NO₃S

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H11NO3S/c16-13(8-7-12-2-1-9-19-12)15-11-5-3-10(4-6-11)14(17)18/h1-9H,(H,15,16)(H,17,18)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5486 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.63676	SlogP: 3.0982	Reactive groups: 0

Topological Properties
Globularity: 0.00876968	Sterimol/B1: 2.33782	Sterimol/B2: 2.78664	Sterimol/B3: 3.23911
Sterimol/B4: 4.34103	Sterimol/L: 17.9473

Surface and Volume Properties
Accessible surface: 500.326	Positive charged surface: 238.788	Negative charged surface: 261.537	Volume: 245.125
Hydrophobic surface: 357.246	Hydrophilic surface: 143.08

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01886754
IBS-ZINC04539983