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MMsINC code: MMs02759129

Type: Neutral
Formula: C₁₄H₁₉NOS

SMILES:

s1cccc1\C=C\C(=O)NC1CCCCC1C

InChI:

InChI=1/C14H19NOS/c1-11-5-2-3-7-13(11)15-14(16)9-8-12-6-4-10-17-12/h4,6,8-11,13H,2-3,5,7H2,1H3,(H,15,16)/b9-8+/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7028 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -3.51641	SlogP: 3.4562	Reactive groups: 0

Topological Properties
Globularity: 0.0501902	Sterimol/B1: 2.30607	Sterimol/B2: 2.55249	Sterimol/B3: 3.95617
Sterimol/B4: 6.40047	Sterimol/L: 16.1959

Surface and Volume Properties
Accessible surface: 491.674	Positive charged surface: 292.876	Negative charged surface: 198.798	Volume: 252.5
Hydrophobic surface: 434.271	Hydrophilic surface: 57.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.