MMsINC Database Search


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MMsINC code: MMs02142154

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

s1cccc1C(=O)NCC(O)c1ccccc1

InChI:

InChI=1/C13H13NO2S/c15-11(10-5-2-1-3-6-10)9-14-13(16)12-7-4-8-17-12/h1-8,11,15H,9H2,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4082 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -2.90304	SlogP: 2.307	Reactive groups: 0

Topological Properties
Globularity: 0.0640021	Sterimol/B1: 3.10702	Sterimol/B2: 3.37566	Sterimol/B3: 3.79961
Sterimol/B4: 3.93194	Sterimol/L: 16.026

Surface and Volume Properties
Accessible surface: 476.925	Positive charged surface: 234.427	Negative charged surface: 242.498	Volume: 233.375
Hydrophobic surface: 393.875	Hydrophilic surface: 83.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.