MMsINC Database Search


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MMsINC code: MMs02364076

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(CCC(OCC)=O)c1ccc(NC)cc1

InChI:

InChI=1/C12H17NO2S/c1-3-15-12(14)8-9-16-11-6-4-10(13-2)5-7-11/h4-7,13H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.54 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -2.82004	SlogP: 2.7736	Reactive groups: 1

Topological Properties
Globularity: 0.0119171	Sterimol/B1: 2.37498	Sterimol/B2: 2.37547	Sterimol/B3: 3.37279
Sterimol/B4: 5.21203	Sterimol/L: 17.2766

Surface and Volume Properties
Accessible surface: 502.34	Positive charged surface: 346.82	Negative charged surface: 155.519	Volume: 241.25
Hydrophobic surface: 379.076	Hydrophilic surface: 123.264

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