MMsINC Database Search


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MMsINC code: MMs03263117

Type: Neutral
Formula: C₁₅H₁₃NS

SMILES:

S(C(C#N)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C15H13NS/c1-12-6-5-9-14(10-12)17-15(11-16)13-7-3-2-4-8-13/h2-10,15H,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5036 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -5.02547	SlogP: 4.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0615177	Sterimol/B1: 2.31723	Sterimol/B2: 2.96238	Sterimol/B3: 4.87591
Sterimol/B4: 5.58235	Sterimol/L: 15.1749

Surface and Volume Properties
Accessible surface: 471.746	Positive charged surface: 232.875	Negative charged surface: 238.871	Volume: 243.5
Hydrophobic surface: 388.922	Hydrophilic surface: 82.824

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

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.