MMsINC Database Search


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MMsINC code: MMs00528352

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3633 kcal/mol

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

Topological Properties
Globularity: 0.035138	Sterimol/B1: 3.05969	Sterimol/B2: 3.57788	Sterimol/B3: 3.90016
Sterimol/B4: 4.17774	Sterimol/L: 15.4371

Surface and Volume Properties
Accessible surface: 463.894	Positive charged surface: 284.173	Negative charged surface: 179.722	Volume: 229.5
Hydrophobic surface: 300.74	Hydrophilic surface: 163.154

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.