MMsINC Database Search


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MMsINC code: MMs00074898

Type: Neutral
Formula: C₁₁H₁₁NOS₂

SMILES:

s1cccc1CCNC(=O)c1sccc1

InChI:

InChI=1/C11H11NOS2/c13-11(10-4-2-8-15-10)12-6-5-9-3-1-7-14-9/h1-4,7-8H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9768 kcal/mol

Physical Properties
Molecular Weight: 237.347 g/mol	logS: -2.97372	SlogP: 2.78207	Reactive groups: 0

Topological Properties
Globularity: 0.0370548	Sterimol/B1: 2.7584	Sterimol/B2: 3.41383	Sterimol/B3: 3.86573
Sterimol/B4: 4.44402	Sterimol/L: 15.6494

Surface and Volume Properties
Accessible surface: 453.096	Positive charged surface: 214.574	Negative charged surface: 238.521	Volume: 216.875
Hydrophobic surface: 406.275	Hydrophilic surface: 46.821

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.