MMsINC Database Search


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MMsINC code: MMs00020555

Type: Neutral
Formula: C₉H₉NS

SMILES:

S=C=Nc1ccccc1CC

InChI:

InChI=1/C9H9NS/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0028 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -3.24416	SlogP: 2.98327	Reactive groups: 1

Topological Properties
Globularity: 0.0976447	Sterimol/B1: 2.12668	Sterimol/B2: 3.43673	Sterimol/B3: 4.95782
Sterimol/B4: 5.81805	Sterimol/L: 9.78395

Surface and Volume Properties
Accessible surface: 360.232	Positive charged surface: 182.517	Negative charged surface: 177.714	Volume: 162.875
Hydrophobic surface: 230.925	Hydrophilic surface: 129.307

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.