MMsINC Database Search


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MMsINC code: MMs02389282

Type: Neutral
Formula: C₁₄H₁₃NS

SMILES:

S1c2c(NC1(C)c1ccccc1)cccc2

InChI:

InChI=1/C14H13NS/c1-14(11-7-3-2-4-8-11)15-12-9-5-6-10-13(12)16-14/h2-10,15H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7084 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -4.50265	SlogP: 4.3886	Reactive groups: 0

Topological Properties
Globularity: 0.193197	Sterimol/B1: 2.14801	Sterimol/B2: 2.69571	Sterimol/B3: 5.41942
Sterimol/B4: 5.48819	Sterimol/L: 12.9448

Surface and Volume Properties
Accessible surface: 440.364	Positive charged surface: 240.328	Negative charged surface: 200.036	Volume: 227.125
Hydrophobic surface: 383.715	Hydrophilic surface: 56.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.