MMsINC Database Search


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MMsINC code: MMs02584917

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

s1cccc1CCC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H13NO3S/c16-13(8-7-10-4-3-9-19-10)15-12-6-2-1-5-11(12)14(17)18/h1-6,9H,7-8H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7292 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.07433	SlogP: 3.01757	Reactive groups: 0

Topological Properties
Globularity: 0.0336487	Sterimol/B1: 3.03128	Sterimol/B2: 3.47096	Sterimol/B3: 3.76586
Sterimol/B4: 6.36664	Sterimol/L: 15.9892

Surface and Volume Properties
Accessible surface: 499.479	Positive charged surface: 272.374	Negative charged surface: 227.105	Volume: 251.5
Hydrophobic surface: 381.462	Hydrophilic surface: 118.017

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

MMs02584918
OTAVA-ZINC04540149