MMsINC Database Search


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MMsINC code: MMs00376525

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

S(CCC)C1=Nc2c(cccc2)C(=O)N1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0679 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -3.66228	SlogP: 2.9029	Reactive groups: 0

Topological Properties
Globularity: 0.0209833	Sterimol/B1: 2.37592	Sterimol/B2: 2.50841	Sterimol/B3: 3.86499
Sterimol/B4: 6.66854	Sterimol/L: 13.936

Surface and Volume Properties
Accessible surface: 456.723	Positive charged surface: 305.497	Negative charged surface: 151.226	Volume: 227.375
Hydrophobic surface: 358.711	Hydrophilic surface: 98.012

Pharmacophoric Properties
Hydrogen bond donors: 0	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.