MMsINC Database Search


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MMsINC code: MMs00091542

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5428 kcal/mol

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

Topological Properties
Globularity: 0.0398889	Sterimol/B1: 2.83109	Sterimol/B2: 3.19972	Sterimol/B3: 3.43931
Sterimol/B4: 5.13566	Sterimol/L: 14.2657

Surface and Volume Properties
Accessible surface: 441.616	Positive charged surface: 273.212	Negative charged surface: 168.404	Volume: 211.75
Hydrophobic surface: 288.398	Hydrophilic surface: 153.218

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.