MMsINC Database Search


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MMsINC code: MMs00099248

Type: Neutral
Formula: C₁₃H₂₁NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NC1CC(CC(C1)C)(C)C

InChI:

InChI=1/C13H21NO2S2/c1-10-7-11(9-13(2,3)8-10)14-18(15,16)12-5-4-6-17-12/h4-6,10-11,14H,7-9H2,1-3H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4248 kcal/mol

Physical Properties
Molecular Weight: 287.448 g/mol	logS: -4.20467	SlogP: 3.2412	Reactive groups: 0

Topological Properties
Globularity: 0.14569	Sterimol/B1: 2.2008	Sterimol/B2: 2.68543	Sterimol/B3: 4.35477
Sterimol/B4: 7.95309	Sterimol/L: 13.2192

Surface and Volume Properties
Accessible surface: 481.294	Positive charged surface: 271.454	Negative charged surface: 209.84	Volume: 267.125
Hydrophobic surface: 341.736	Hydrophilic surface: 139.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.