MMsINC Database Search


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MMsINC code: MMs02658578

Type: Neutral
Formula: C₁₃H₁₈N₂S

SMILES:

S1CCCN=C1Nc1ccc(C)c(C)c1C

InChI:

InChI=1/C13H18N2S/c1-9-5-6-12(11(3)10(9)2)15-13-14-7-4-8-16-13/h5-6H,4,7-8H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8877 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -4.1885	SlogP: 3.51666	Reactive groups: 0

Topological Properties
Globularity: 0.0559918	Sterimol/B1: 2.47461	Sterimol/B2: 2.99142	Sterimol/B3: 3.11313
Sterimol/B4: 6.30547	Sterimol/L: 13.428

Surface and Volume Properties
Accessible surface: 455.193	Positive charged surface: 315.543	Negative charged surface: 139.65	Volume: 237.625
Hydrophobic surface: 398.272	Hydrophilic surface: 56.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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.