MMsINC Database Search


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MMsINC code: MMs01628327

Type: Neutral
Formula: C₁₁H₁₁NOS₂

SMILES:

s1cccc1CNC(=O)Cc1ccsc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7212 kcal/mol

Physical Properties
Molecular Weight: 237.347 g/mol	logS: -2.8208	SlogP: 2.93487	Reactive groups: 0

Topological Properties
Globularity: 0.0524496	Sterimol/B1: 2.77871	Sterimol/B2: 2.79613	Sterimol/B3: 3.60776
Sterimol/B4: 4.45103	Sterimol/L: 15.2533

Surface and Volume Properties
Accessible surface: 455.55	Positive charged surface: 219.897	Negative charged surface: 235.654	Volume: 219
Hydrophobic surface: 406.382	Hydrophilic surface: 49.168

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.