MMsINC Database Search


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MMsINC code: MMs02231599

Type: Neutral
Formula: C₁₇H₁₅NS

SMILES:

S(C(=C(c1ccccc1)c1ccccc1)C#N)CC

InChI:

InChI=1/C17H15NS/c1-2-19-16(13-18)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0815 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -5.40376	SlogP: 4.53997	Reactive groups: 0

Topological Properties
Globularity: 0.172027	Sterimol/B1: 3.38906	Sterimol/B2: 3.75212	Sterimol/B3: 3.85762
Sterimol/B4: 8.17189	Sterimol/L: 13.4134

Surface and Volume Properties
Accessible surface: 515.82	Positive charged surface: 292.444	Negative charged surface: 223.377	Volume: 276.25
Hydrophobic surface: 418.66	Hydrophilic surface: 97.16

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.