MMsINC Database Search


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MMsINC code: MMs00118286

Type: Neutral
Formula: C₁₁H₁₃NO₂S₂

SMILES:

s1c2c(nc1S(=O)(=O)C(C)(C)C)cccc2

InChI:

InChI=1/C11H13NO2S2/c1-11(2,3)16(13,14)10-12-8-6-4-5-7-9(8)15-10/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1292 kcal/mol

Physical Properties
Molecular Weight: 255.362 g/mol	logS: -3.79405	SlogP: 2.8685	Reactive groups: 0

Topological Properties
Globularity: 0.0960258	Sterimol/B1: 2.42594	Sterimol/B2: 2.66192	Sterimol/B3: 4.86783
Sterimol/B4: 5.17402	Sterimol/L: 13.1474

Surface and Volume Properties
Accessible surface: 435.049	Positive charged surface: 219.479	Negative charged surface: 215.57	Volume: 224.75
Hydrophobic surface: 308.768	Hydrophilic surface: 126.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.