MMsINC Database Search


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MMsINC code: MMs02114804

Type: Neutral
Formula: C₁₅H₁₃NO₄S

SMILES:

S1Cc2n(C1)c(-c1ccc(cc1)C)c(C(O)=O)c2C(O)=O

InChI:

InChI=1/C15H13NO4S/c1-8-2-4-9(5-3-8)13-12(15(19)20)11(14(17)18)10-6-21-7-16(10)13/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6588 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -3.50271	SlogP: 3.59702	Reactive groups: 0

Topological Properties
Globularity: 0.0681264	Sterimol/B1: 2.96315	Sterimol/B2: 3.05392	Sterimol/B3: 5.23506
Sterimol/B4: 5.63478	Sterimol/L: 13.8846

Surface and Volume Properties
Accessible surface: 515.597	Positive charged surface: 264.936	Negative charged surface: 250.661	Volume: 266.625
Hydrophobic surface: 267.527	Hydrophilic surface: 248.07

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02114805
KEYORGANICS-ZINC04002227