MMsINC Database Search


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MMsINC code: MMs02304484

Type: Neutral
Formula: C₁₀H₉NS

SMILES:

s1c2c(nc1\C=C\C)cccc2

InChI:

InChI=1/C10H9NS/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h2-7H,1H3/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8679 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -2.702	SlogP: 3.3294	Reactive groups: 0

Topological Properties
Globularity: 0.00676469	Sterimol/B1: 2.37391	Sterimol/B2: 2.37597	Sterimol/B3: 3.91438
Sterimol/B4: 3.9858	Sterimol/L: 13.0147

Surface and Volume Properties
Accessible surface: 380.681	Positive charged surface: 201.715	Negative charged surface: 178.966	Volume: 175
Hydrophobic surface: 333.612	Hydrophilic surface: 47.069

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.