MMsINC Database Search


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MMsINC code: MMs00004283

Type: Neutral
Formula: C₈H₁₁NO₂S

SMILES:

s1cnc(C)c1CCOC(=O)C

InChI:

InChI=1/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0714 kcal/mol

Physical Properties
Molecular Weight: 185.247 g/mol	logS: -1.17138	SlogP: 1.55709	Reactive groups: 0

Topological Properties
Globularity: 0.0732941	Sterimol/B1: 1.97644	Sterimol/B2: 3.26905	Sterimol/B3: 3.36417
Sterimol/B4: 6.13815	Sterimol/L: 12.8127

Surface and Volume Properties
Accessible surface: 391.488	Positive charged surface: 247.623	Negative charged surface: 143.865	Volume: 174.375
Hydrophobic surface: 296.668	Hydrophilic surface: 94.82

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.