MMsINC Database Search


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MMsINC code: MMs00046296

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

S(Cc1cccnc1)CC(OC)=O

InChI:

InChI=1/C9H11NO2S/c1-12-9(11)7-13-6-8-3-2-4-10-5-8/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6854 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -1.50035	SlogP: 1.7542	Reactive groups: 1

Topological Properties
Globularity: 0.0613739	Sterimol/B1: 2.47061	Sterimol/B2: 3.19742	Sterimol/B3: 3.84937
Sterimol/B4: 4.00369	Sterimol/L: 15.0217

Surface and Volume Properties
Accessible surface: 417.052	Positive charged surface: 303.577	Negative charged surface: 113.476	Volume: 186
Hydrophobic surface: 320.284	Hydrophilic surface: 96.768

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

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.