MMsINC Database Search


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MMsINC code: MMs00124392

Type: Neutral
Formula: C₁₃H₁₁NO₂S

SMILES:

s1cccc1C(=O)NCC(=O)c1ccccc1

InChI:

InChI=1/C13H11NO2S/c15-11(10-5-2-1-3-6-10)9-14-13(16)12-7-4-8-17-12/h1-8H,9H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8152 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -3.43693	SlogP: 2.3608	Reactive groups: 0

Topological Properties
Globularity: 0.00346697	Sterimol/B1: 2.37338	Sterimol/B2: 2.37671	Sterimol/B3: 3.54134
Sterimol/B4: 4.12816	Sterimol/L: 16.2446

Surface and Volume Properties
Accessible surface: 466.934	Positive charged surface: 219.081	Negative charged surface: 247.852	Volume: 230.125
Hydrophobic surface: 383.824	Hydrophilic surface: 83.11

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.