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MMsINC code: MMs00752336

Type: Neutral
Formula: C₁₄H₁₃NOS

SMILES:

S(CCCOc1cc2c(cc1)cccc2)C#N

InChI:

InChI=1/C14H13NOS/c15-11-17-9-3-8-16-14-7-6-12-4-1-2-5-13(12)10-14/h1-2,4-7,10H,3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8422 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -4.94012	SlogP: 3.82298	Reactive groups: 0

Topological Properties
Globularity: 0.00993691	Sterimol/B1: 2.37453	Sterimol/B2: 2.37621	Sterimol/B3: 3.55504
Sterimol/B4: 4.5566	Sterimol/L: 17.6588

Surface and Volume Properties
Accessible surface: 494.769	Positive charged surface: 259.694	Negative charged surface: 224.004	Volume: 243.125
Hydrophobic surface: 363.594	Hydrophilic surface: 131.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.