MMsINC Database Search


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MMsINC code: MMs02146714

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

s1c2c(cccc2)c(C)c1CNC(=O)NC

InChI:

InChI=1/C12H14N2OS/c1-8-9-5-3-4-6-10(9)16-11(8)7-14-12(15)13-2/h3-6H,7H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.34436 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -3.18605	SlogP: 2.90512	Reactive groups: 1

Topological Properties
Globularity: 0.0614996	Sterimol/B1: 2.16103	Sterimol/B2: 3.27087	Sterimol/B3: 3.39221
Sterimol/B4: 6.3291	Sterimol/L: 14.9165

Surface and Volume Properties
Accessible surface: 460.75	Positive charged surface: 288.572	Negative charged surface: 166.883	Volume: 224.625
Hydrophobic surface: 380.664	Hydrophilic surface: 80.086

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.