MMsINC Database Search


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MMsINC code: MMs02387002

Type: Neutral
Formula: C₉H₁₁NS

SMILES:

S(C(=N)c1ccccc1)CC

InChI:

InChI=1/C9H11NS/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3891 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -3.2656	SlogP: 2.76507	Reactive groups: 0

Topological Properties
Globularity: 0.0151414	Sterimol/B1: 1.307	Sterimol/B2: 2.37441	Sterimol/B3: 2.37704
Sterimol/B4: 6.53814	Sterimol/L: 12.9893

Surface and Volume Properties
Accessible surface: 371.158	Positive charged surface: 212.139	Negative charged surface: 159.018	Volume: 171.5
Hydrophobic surface: 280.729	Hydrophilic surface: 90.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.