MMsINC Database Search


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MMsINC code: MMs03031154

Type: Neutral
Formula: C₁₀H₁₁NS

SMILES:

S(CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H11NS/c1-2-12-10-7-11-9-6-4-3-5-8(9)10/h3-7,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1449 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -3.02339	SlogP: 3.2799	Reactive groups: 0

Topological Properties
Globularity: 0.0144717	Sterimol/B1: 2.37698	Sterimol/B2: 2.37788	Sterimol/B3: 3.34946
Sterimol/B4: 4.83165	Sterimol/L: 13.1763

Surface and Volume Properties
Accessible surface: 388.487	Positive charged surface: 220.786	Negative charged surface: 161.769	Volume: 180.875
Hydrophobic surface: 286.924	Hydrophilic surface: 101.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.