MMsINC Database Search


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MMsINC code: MMs01711482

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S1CCN(CC(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C11H12N2O2S/c14-10(8-13-6-7-16-11(13)15)12-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6209 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.85023	SlogP: 1.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0841528	Sterimol/B1: 2.86417	Sterimol/B2: 3.26331	Sterimol/B3: 4.55508
Sterimol/B4: 4.56352	Sterimol/L: 13.8323

Surface and Volume Properties
Accessible surface: 441.275	Positive charged surface: 262.992	Negative charged surface: 178.283	Volume: 215.125
Hydrophobic surface: 305.473	Hydrophilic surface: 135.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.