MMsINC Database Search


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MMsINC code: MMs00130290

Type: Neutral
Formula: C₁₃H₁₄N₂OS

SMILES:

s1cccc1CNC(=O)NCc1ccccc1

InChI:

InChI=1/C13H14N2OS/c16-13(15-10-12-7-4-8-17-12)14-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.69133 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -2.9468	SlogP: 3.2803	Reactive groups: 1

Topological Properties
Globularity: 0.0773496	Sterimol/B1: 2.16438	Sterimol/B2: 3.72825	Sterimol/B3: 3.81887
Sterimol/B4: 5.50877	Sterimol/L: 15.669

Surface and Volume Properties
Accessible surface: 500.688	Positive charged surface: 273.624	Negative charged surface: 227.064	Volume: 239.5
Hydrophobic surface: 420.773	Hydrophilic surface: 79.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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.