MMsINC Database Search


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MMsINC code: MMs02792462

Type: Neutral
Formula: C₁₅H₁₃NS

SMILES:

SCCc1ccccc1-c1ccc(cc1)C#N

InChI:

InChI=1/C15H13NS/c16-11-12-5-7-14(8-6-12)15-4-2-1-3-13(15)9-10-17/h1-8,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0427 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -5.18568	SlogP: 3.69755	Reactive groups: 1

Topological Properties
Globularity: 0.158912	Sterimol/B1: 3.44217	Sterimol/B2: 3.52023	Sterimol/B3: 3.56902
Sterimol/B4: 7.02025	Sterimol/L: 14.0922

Surface and Volume Properties
Accessible surface: 466.08	Positive charged surface: 245.701	Negative charged surface: 217.854	Volume: 242.75
Hydrophobic surface: 333.628	Hydrophilic surface: 132.452

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.