MMsINC Database Search


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MMsINC code: MMs00317730

Type: Tautomer
Formula: C₁₄H₁₇NS

SMILES:

s1c(ccc1C)CNCCc1ccccc1

InChI:

InChI=1/C14H17NS/c1-12-7-8-14(16-12)11-15-10-9-13-5-3-2-4-6-13/h2-8,15H,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.801 kcal/mol

Physical Properties
Molecular Weight: 231.363 g/mol	logS: -3.07481	SlogP: 3.65519	Reactive groups: 0

Topological Properties
Globularity: 0.0330247	Sterimol/B1: 2.68671	Sterimol/B2: 2.85272	Sterimol/B3: 3.66266
Sterimol/B4: 4.56443	Sterimol/L: 17.0911

Surface and Volume Properties
Accessible surface: 501.107	Positive charged surface: 296.856	Negative charged surface: 204.251	Volume: 246.5
Hydrophobic surface: 477.745	Hydrophilic surface: 23.362

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

search links for this molecule:

Parent related molecule:

MMs00317729
ASINEX-ZINC04206704