MMsINC Database Search


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MMsINC code: MMs00767183

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

s1ccc(C(OC)=O)c1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C14H13NO4S/c1-18-10-5-3-4-9(8-10)12(16)15-13-11(6-7-20-13)14(17)19-2/h3-8H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.889 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.75199	SlogP: 2.7956	Reactive groups: 0

Topological Properties
Globularity: 0.00584728	Sterimol/B1: 2.3743	Sterimol/B2: 2.37604	Sterimol/B3: 4.58774
Sterimol/B4: 5.32863	Sterimol/L: 16.3212

Surface and Volume Properties
Accessible surface: 515.883	Positive charged surface: 324.058	Negative charged surface: 191.825	Volume: 259.5
Hydrophobic surface: 442.346	Hydrophilic surface: 73.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.