MMsINC Database Search


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MMsINC code: MMs02683944

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

s1ccc(NC(=O)c2cc(OC)ccc2)c1C(OC)=O

InChI:

InChI=1/C14H13NO4S/c1-18-10-5-3-4-9(8-10)13(16)15-11-6-7-20-12(11)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)=73.1455 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.59365	SlogP: 2.7956	Reactive groups: 0

Topological Properties
Globularity: 0.00680447	Sterimol/B1: 2.36085	Sterimol/B2: 2.42692	Sterimol/B3: 4.35738
Sterimol/B4: 5.85621	Sterimol/L: 16.3736

Surface and Volume Properties
Accessible surface: 516.232	Positive charged surface: 313.758	Negative charged surface: 202.474	Volume: 258.5
Hydrophobic surface: 441.965	Hydrophilic surface: 74.267

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.