MMsINC Database Search


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MMsINC code: MMs02298463

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

S1C(C(CC)C(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C12H13NO2S/c1-2-9-10(8-6-4-3-5-7-8)16-12(15)13-11(9)14/h3-7,9-10H,2H2,1H3,(H,13,14,15)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1596 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.71391	SlogP: 2.8324	Reactive groups: 0

Topological Properties
Globularity: 0.196692	Sterimol/B1: 2.35	Sterimol/B2: 3.05768	Sterimol/B3: 4.06497
Sterimol/B4: 6.75994	Sterimol/L: 11.7246

Surface and Volume Properties
Accessible surface: 418.297	Positive charged surface: 221.757	Negative charged surface: 196.54	Volume: 215.25
Hydrophobic surface: 256.498	Hydrophilic surface: 161.799

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

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.