MMsINC Database Search


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MMsINC code: MMs00935589

Type: Neutral
Formula: C₁₁H₁₅NOS₂

SMILES:

s1cccc1CSCC(=O)N1CCCC1

InChI:

InChI=1/C11H15NOS2/c13-11(12-5-1-2-6-12)9-14-8-10-4-3-7-15-10/h3-4,7H,1-2,5-6,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9938 kcal/mol

Physical Properties
Molecular Weight: 241.379 g/mol	logS: -2.77595	SlogP: 2.8701	Reactive groups: 0

Topological Properties
Globularity: 0.0430872	Sterimol/B1: 2.65306	Sterimol/B2: 3.4163	Sterimol/B3: 3.49909
Sterimol/B4: 4.48303	Sterimol/L: 15.9744

Surface and Volume Properties
Accessible surface: 476.081	Positive charged surface: 295.452	Negative charged surface: 180.629	Volume: 229
Hydrophobic surface: 406.383	Hydrophilic surface: 69.698

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.