MMsINC Database Search


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MMsINC code: MMs02152033

Type: Neutral
Formula: C₁₂H₁₁NO₄S

SMILES:

S1C(Cc2ccc(OC(=O)C)cc2)C(=O)NC1=O

InChI:

InChI=1/C12H11NO4S/c1-7(14)17-9-4-2-8(3-5-9)6-10-11(15)13-12(16)18-10/h2-5,10H,6H2,1H3,(H,13,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2874 kcal/mol

Physical Properties
Molecular Weight: 265.289 g/mol	logS: -3.52999	SlogP: 1.50597	Reactive groups: 0

Topological Properties
Globularity: 0.0362875	Sterimol/B1: 2.9169	Sterimol/B2: 3.24407	Sterimol/B3: 3.99844
Sterimol/B4: 4.29568	Sterimol/L: 15.1979

Surface and Volume Properties
Accessible surface: 463.994	Positive charged surface: 239.339	Negative charged surface: 224.655	Volume: 229.5
Hydrophobic surface: 257.437	Hydrophilic surface: 206.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.