MMsINC Database Search


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MMsINC code: MMs00528177

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

s1cccc1C(=O)NC(C)c1ccc(O)cc1

InChI:

InChI=1/C13H13NO2S/c1-9(10-4-6-11(15)7-5-10)14-13(16)12-3-2-8-17-12/h2-9,15H,1H3,(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9577 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -3.07084	SlogP: 3.0402	Reactive groups: 0

Topological Properties
Globularity: 0.0760873	Sterimol/B1: 2.14208	Sterimol/B2: 2.38279	Sterimol/B3: 4.35106
Sterimol/B4: 6.43063	Sterimol/L: 14.7101

Surface and Volume Properties
Accessible surface: 468.171	Positive charged surface: 236.502	Negative charged surface: 231.669	Volume: 231.875
Hydrophobic surface: 361.572	Hydrophilic surface: 106.599

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.