MMsINC Database Search


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MMsINC code: MMs00608599

Type: Neutral
Formula: C₁₃H₁₃NOS

SMILES:

s1c(-c2ccccc2)c(cc1C(=O)NC)C

InChI:

InChI=1/C13H13NOS/c1-9-8-11(13(15)14-2)16-12(9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.678 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -3.89333	SlogP: 3.08312	Reactive groups: 0

Topological Properties
Globularity: 0.0395179	Sterimol/B1: 2.24689	Sterimol/B2: 2.26084	Sterimol/B3: 3.45679
Sterimol/B4: 6.74918	Sterimol/L: 14.5578

Surface and Volume Properties
Accessible surface: 453.064	Positive charged surface: 266.206	Negative charged surface: 186.859	Volume: 227
Hydrophobic surface: 398.566	Hydrophilic surface: 54.498

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