MMsINC Database Search


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MMsINC code: MMs00881867

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

s1cccc1CNC(=O)c1noc(c1)C1CC1

InChI:

InChI=1/C12H12N2O2S/c15-12(13-7-9-2-1-5-17-9)10-6-11(16-14-10)8-3-4-8/h1-2,5-6,8H,3-4,7H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1633 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.51974	SlogP: 2.8099	Reactive groups: 0

Topological Properties
Globularity: 0.0401716	Sterimol/B1: 2.49617	Sterimol/B2: 2.78473	Sterimol/B3: 4.42511
Sterimol/B4: 5.33655	Sterimol/L: 15.7441

Surface and Volume Properties
Accessible surface: 487.01	Positive charged surface: 255.936	Negative charged surface: 231.074	Volume: 228.625
Hydrophobic surface: 356.802	Hydrophilic surface: 130.208

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.