MMsINC Database Search


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MMsINC code: MMs01241532

Type: Neutral
Formula: C₁₂H₁₁NO₄S

SMILES:

S1\C(=C\c2cc(OC)c(OC)cc2)\C(=O)NC1=O

InChI:

InChI=1/C12H11NO4S/c1-16-8-4-3-7(5-9(8)17-2)6-10-11(14)13-12(15)18-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0003 kcal/mol

Physical Properties
Molecular Weight: 265.289 g/mol	logS: -3.19142	SlogP: 2.0277	Reactive groups: 0

Topological Properties
Globularity: 0.052306	Sterimol/B1: 1.969	Sterimol/B2: 2.6876	Sterimol/B3: 2.97981
Sterimol/B4: 7.54243	Sterimol/L: 13.9163

Surface and Volume Properties
Accessible surface: 456.861	Positive charged surface: 293.254	Negative charged surface: 163.607	Volume: 228.625
Hydrophobic surface: 278.222	Hydrophilic surface: 178.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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.