MMsINC Database Search


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MMsINC code: MMs02676678

Type: Neutral
Formula: C₁₇H₁₈N₂S

SMILES:

S(CC(C)C)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N2S/c1-12(2)11-20-16-10-6-3-7-13(16)17-18-14-8-4-5-9-15(14)19-17/h3-10,12H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7089 kcal/mol

Physical Properties
Molecular Weight: 282.411 g/mol	logS: -6.24239	SlogP: 4.978	Reactive groups: 0

Topological Properties
Globularity: 0.0269334	Sterimol/B1: 2.39694	Sterimol/B2: 3.72727	Sterimol/B3: 3.79503
Sterimol/B4: 8.28731	Sterimol/L: 14.8774

Surface and Volume Properties
Accessible surface: 531.593	Positive charged surface: 325.338	Negative charged surface: 206.254	Volume: 285.125
Hydrophobic surface: 451.37	Hydrophilic surface: 80.223

Pharmacophoric Properties
Hydrogen bond donors: 2	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.