MMsINC Database Search


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MMsINC code: MMs00833995

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)NC(C)C

InChI:

InChI=1/C11H12N2O2S/c1-7(2)12-11(14)8-6-9(15-13-8)10-4-3-5-16-10/h3-7H,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7932 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -3.00243	SlogP: 2.5413	Reactive groups: 0

Topological Properties
Globularity: 0.0283621	Sterimol/B1: 2.30018	Sterimol/B2: 2.85515	Sterimol/B3: 4.02932
Sterimol/B4: 4.28702	Sterimol/L: 15.6702

Surface and Volume Properties
Accessible surface: 457.502	Positive charged surface: 239.663	Negative charged surface: 217.839	Volume: 217.5
Hydrophobic surface: 339.011	Hydrophilic surface: 118.491

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.