MMsINC Database Search


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MMsINC code: MMs00528351

Type: Neutral
Formula: C₁₂H₁₃NO₃S

SMILES:

S1C(C)C(=O)NC1c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C12H13NO3S/c1-7-10(14)13-11(17-7)8-3-5-9(6-4-8)12(15)16-2/h3-7,11H,1-2H3,(H,13,14)/t7-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9227 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -3.2614	SlogP: 1.8188	Reactive groups: 0

Topological Properties
Globularity: 0.0615785	Sterimol/B1: 2.5663	Sterimol/B2: 2.76247	Sterimol/B3: 4.50615
Sterimol/B4: 5.57097	Sterimol/L: 14.5378

Surface and Volume Properties
Accessible surface: 460.736	Positive charged surface: 286.98	Negative charged surface: 173.756	Volume: 227.125
Hydrophobic surface: 297.465	Hydrophilic surface: 163.271

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

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.