MMsINC Database Search


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MMsINC code: MMs02181765

Type: Neutral
Formula: C₉H₉NS

SMILES:

S(Cc1ccccc1C)C#N

InChI:

InChI=1/C9H9NS/c1-8-4-2-3-5-9(8)6-11-7-10/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5138 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -3.25757	SlogP: 2.9757	Reactive groups: 0

Topological Properties
Globularity: 0.0580208	Sterimol/B1: 2.282	Sterimol/B2: 2.39325	Sterimol/B3: 3.47714
Sterimol/B4: 6.10744	Sterimol/L: 12.3713

Surface and Volume Properties
Accessible surface: 361.267	Positive charged surface: 182.427	Negative charged surface: 178.841	Volume: 165.5
Hydrophobic surface: 238.942	Hydrophilic surface: 122.325

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.