MMsINC Database Search


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MMsINC code: MMs02658762

Type: Neutral
Formula: C₁₆H₁₇NS

SMILES:

S=C(N1CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H17NS/c18-16(17-10-4-1-5-11-17)15-9-8-13-6-2-3-7-14(13)12-15/h2-3,6-9,12H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3393 kcal/mol

Physical Properties
Molecular Weight: 255.385 g/mol	logS: -5.52895	SlogP: 4.0012	Reactive groups: 0

Topological Properties
Globularity: 0.0775983	Sterimol/B1: 3.09276	Sterimol/B2: 3.46062	Sterimol/B3: 4.13145
Sterimol/B4: 5.49092	Sterimol/L: 14.4014

Surface and Volume Properties
Accessible surface: 478.948	Positive charged surface: 276.299	Negative charged surface: 191.834	Volume: 258.25
Hydrophobic surface: 420.822	Hydrophilic surface: 58.126

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.