MMsINC Database Search


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MMsINC code: MMs00439141

Type: Neutral
Formula: C₁₁H₁₃NOS₃

SMILES:

s1c2c(nc1SCCS(=O)CC)cccc2

InChI:

InChI=1/C11H13NOS3/c1-2-16(13)8-7-14-11-12-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5196 kcal/mol

Physical Properties
Molecular Weight: 271.429 g/mol	logS: -4.28099	SlogP: 3.157	Reactive groups: 0

Topological Properties
Globularity: 0.0123992	Sterimol/B1: 2.40016	Sterimol/B2: 2.94587	Sterimol/B3: 3.29301
Sterimol/B4: 4.79772	Sterimol/L: 17.5602

Surface and Volume Properties
Accessible surface: 493.67	Positive charged surface: 284.03	Negative charged surface: 209.64	Volume: 240.75
Hydrophobic surface: 367.71	Hydrophilic surface: 125.96

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.