MMsINC Database Search


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MMsINC code: MMs02140381

Type: Neutral
Formula: C₁₅H₁₇NS

SMILES:

S(Cc1c(cc(cc1C)C)C)c1ncccc1

InChI:

InChI=1/C15H17NS/c1-11-8-12(2)14(13(3)9-11)10-17-15-6-4-5-7-16-15/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.848 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -4.64906	SlogP: 4.56556	Reactive groups: 0

Topological Properties
Globularity: 0.0721586	Sterimol/B1: 3.58991	Sterimol/B2: 4.15765	Sterimol/B3: 4.74629
Sterimol/B4: 4.74714	Sterimol/L: 15.4025

Surface and Volume Properties
Accessible surface: 491.848	Positive charged surface: 303.01	Negative charged surface: 188.839	Volume: 253
Hydrophobic surface: 455.518	Hydrophilic surface: 36.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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.