MMsINC Database Search


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MMsINC code: MMs00098868

Type: Neutral
Formula: C₁₃H₁₃NOS

SMILES:

s1cccc1C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C13H13NOS/c1-10(12-8-5-9-16-12)14-13(15)11-6-3-2-4-7-11/h2-10H,1H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.838 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -3.43279	SlogP: 3.3346	Reactive groups: 0

Topological Properties
Globularity: 0.0658789	Sterimol/B1: 2.2271	Sterimol/B2: 2.35871	Sterimol/B3: 4.28147
Sterimol/B4: 6.19627	Sterimol/L: 14.0548

Surface and Volume Properties
Accessible surface: 461.112	Positive charged surface: 230.425	Negative charged surface: 230.687	Volume: 228.125
Hydrophobic surface: 405.758	Hydrophilic surface: 55.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.