MMsINC Database Search


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MMsINC code: MMs01423531

Type: Neutral
Formula: C₉H₁₁NS

SMILES:

S=C(N)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5725 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -3.67953	SlogP: 1.88317	Reactive groups: 0

Topological Properties
Globularity: 0.0703874	Sterimol/B1: 2.18883	Sterimol/B2: 3.18169	Sterimol/B3: 3.66822
Sterimol/B4: 4.33495	Sterimol/L: 12.086

Surface and Volume Properties
Accessible surface: 369.244	Positive charged surface: 202.983	Negative charged surface: 166.261	Volume: 169
Hydrophobic surface: 215.25	Hydrophilic surface: 153.994

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.