MMsINC Database Search


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MMsINC code: MMs00091539

Type: Neutral
Formula: C₁₁H₁₁NO₃S

SMILES:

S1CC(=O)NC1c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C11H11NO3S/c1-15-11(14)8-4-2-7(3-5-8)10-12-9(13)6-16-10/h2-5,10H,6H2,1H3,(H,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4678 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -2.93419	SlogP: 1.4303	Reactive groups: 0

Topological Properties
Globularity: 0.0399142	Sterimol/B1: 2.83211	Sterimol/B2: 3.20127	Sterimol/B3: 3.4365
Sterimol/B4: 5.13518	Sterimol/L: 14.2655

Surface and Volume Properties
Accessible surface: 446.01	Positive charged surface: 276.165	Negative charged surface: 169.845	Volume: 211.625
Hydrophobic surface: 290.658	Hydrophilic surface: 155.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.