MMsINC Database Search


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MMsINC code: MMs02106456

Type: Neutral
Formula: C₁₃H₁₁NO₂S

SMILES:

s1c(ccc1CC(=O)N)C(=O)c1ccccc1

InChI:

InChI=1/C13H11NO2S/c14-12(15)8-10-6-7-11(17-10)13(16)9-4-2-1-3-5-9/h1-7H,8H2,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1637 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -3.73087	SlogP: 2.00687	Reactive groups: 0

Topological Properties
Globularity: 0.0331703	Sterimol/B1: 2.74114	Sterimol/B2: 3.00145	Sterimol/B3: 3.28089
Sterimol/B4: 6.43736	Sterimol/L: 14.3073

Surface and Volume Properties
Accessible surface: 455.453	Positive charged surface: 245.139	Negative charged surface: 210.314	Volume: 224.5
Hydrophobic surface: 313.703	Hydrophilic surface: 141.75

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.