MMsINC Database Search


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MMsINC code: MMs02195329

Type: Neutral
Formula: C₁₄H₁₇NS

SMILES:

S=C(\C=C\1/N(c2c(cccc2)C/1(C)C)C)C

InChI:

InChI=1/C14H17NS/c1-10(16)9-13-14(2,3)11-7-5-6-8-12(11)15(13)4/h5-9H,1-4H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.784 kcal/mol

Physical Properties
Molecular Weight: 231.363 g/mol	logS: -4.06306	SlogP: 3.6877	Reactive groups: 0

Topological Properties
Globularity: 0.158574	Sterimol/B1: 2.68019	Sterimol/B2: 4.0678	Sterimol/B3: 4.9408
Sterimol/B4: 5.05011	Sterimol/L: 12.6004

Surface and Volume Properties
Accessible surface: 439.128	Positive charged surface: 250.289	Negative charged surface: 188.839	Volume: 240.875
Hydrophobic surface: 336.755	Hydrophilic surface: 102.373

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.