MMsINC Database Search


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MMsINC code: MMs02250367

Type: Neutral
Formula: C₁₁H₁₁NOS₂

SMILES:

s1c2c(nc1SCCOC=C)cccc2

InChI:

InChI=1/C11H11NOS2/c1-2-13-7-8-14-11-12-9-5-3-4-6-10(9)15-11/h2-6H,1,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1418 kcal/mol

Physical Properties
Molecular Weight: 237.347 g/mol	logS: -3.97697	SlogP: 3.5485	Reactive groups: 1

Topological Properties
Globularity: 0.00656286	Sterimol/B1: 2.37491	Sterimol/B2: 2.37571	Sterimol/B3: 3.02459
Sterimol/B4: 5.00343	Sterimol/L: 16.8606

Surface and Volume Properties
Accessible surface: 466.568	Positive charged surface: 240.173	Negative charged surface: 226.394	Volume: 221.25
Hydrophobic surface: 345.775	Hydrophilic surface: 120.793

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.