MMsINC Database Search


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MMsINC code: MMs02107356

Type: Neutral
Formula: C₁₁H₁₁NO₄S

SMILES:

S1C(Cc2cccc(OC)c2O)C(=O)NC1=O

InChI:

InChI=1/C11H11NO4S/c1-16-7-4-2-3-6(9(7)13)5-8-10(14)12-11(15)17-8/h2-4,8,13H,5H2,1H3,(H,12,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8478 kcal/mol

Physical Properties
Molecular Weight: 253.278 g/mol	logS: -2.8649	SlogP: 1.29487	Reactive groups: 0

Topological Properties
Globularity: 0.0615702	Sterimol/B1: 2.8017	Sterimol/B2: 3.14668	Sterimol/B3: 3.60578
Sterimol/B4: 5.21188	Sterimol/L: 13.5695

Surface and Volume Properties
Accessible surface: 437.783	Positive charged surface: 257.957	Negative charged surface: 179.826	Volume: 214.875
Hydrophobic surface: 229.214	Hydrophilic surface: 208.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.