MMsINC Database Search


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MMsINC code: MMs00851222

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)N1CCCC1

InChI:

InChI=1/C12H12N2O2S/c15-12(14-5-1-2-6-14)9-8-10(16-13-9)11-4-3-7-17-11/h3-4,7-8H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5489 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.7944	SlogP: 2.6391	Reactive groups: 0

Topological Properties
Globularity: 0.0165388	Sterimol/B1: 2.68745	Sterimol/B2: 2.98741	Sterimol/B3: 2.99322
Sterimol/B4: 4.89765	Sterimol/L: 15.6939

Surface and Volume Properties
Accessible surface: 456.9	Positive charged surface: 265.866	Negative charged surface: 191.034	Volume: 225.375
Hydrophobic surface: 400.358	Hydrophilic surface: 56.542

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.