MMsINC Database Search


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MMsINC code: MMs01362571

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S=C(NC)N1c2c(CC1C)cccc2

InChI:

InChI=1/C11H14N2S/c1-8-7-9-5-3-4-6-10(9)13(8)11(14)12-2/h3-6,8H,7H2,1-2H3,(H,12,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3145 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.28686	SlogP: 1.94187	Reactive groups: 0

Topological Properties
Globularity: 0.0611704	Sterimol/B1: 2.42181	Sterimol/B2: 2.56375	Sterimol/B3: 3.67245
Sterimol/B4: 6.92622	Sterimol/L: 12.4946

Surface and Volume Properties
Accessible surface: 406.516	Positive charged surface: 263.262	Negative charged surface: 143.254	Volume: 204.875
Hydrophobic surface: 327.627	Hydrophilic surface: 78.889

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