MMsINC Database Search


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MMsINC code: MMs00266981

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

S(CCCC)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C12H14N2OS/c1-2-3-8-16-12-13-10-7-5-4-6-9(10)11(15)14-12/h4-7H,2-3,8H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.96486 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -4.28349	SlogP: 2.9508	Reactive groups: 0

Topological Properties
Globularity: 0.0151138	Sterimol/B1: 2.37579	Sterimol/B2: 2.37604	Sterimol/B3: 4.18239
Sterimol/B4: 5.15008	Sterimol/L: 14.8695

Surface and Volume Properties
Accessible surface: 464.464	Positive charged surface: 288.852	Negative charged surface: 175.613	Volume: 225.125
Hydrophobic surface: 321.244	Hydrophilic surface: 143.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.