MMsINC Database Search


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MMsINC code: MMs00548015

Type: Neutral
Formula: C₁₁H₉NO₄S

SMILES:

S=C=Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C11H9NO4S/c1-15-10(13)7-3-8(11(14)16-2)5-9(4-7)12-6-17/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.187 kcal/mol

Physical Properties
Molecular Weight: 251.262 g/mol	logS: -3.33193	SlogP: 1.9941	Reactive groups: 1

Topological Properties
Globularity: 0.0111607	Sterimol/B1: 2.37494	Sterimol/B2: 2.37593	Sterimol/B3: 2.63705
Sterimol/B4: 8.21384	Sterimol/L: 14.4172

Surface and Volume Properties
Accessible surface: 465.829	Positive charged surface: 279.413	Negative charged surface: 186.416	Volume: 220.375
Hydrophobic surface: 270.748	Hydrophilic surface: 195.081

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.