MMsINC Database Search


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MMsINC code: MMs00093632

Type: Neutral
Formula: C₁₃H₁₇NO₂S₂

SMILES:

s1c2c(nc1SCC(O)COC(C)C)cccc2

InChI:

InChI=1/C13H17NO2S2/c1-9(2)16-7-10(15)8-17-13-14-11-5-3-4-6-12(11)18-13/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6198 kcal/mol

Physical Properties
Molecular Weight: 283.416 g/mol	logS: -4.28765	SlogP: 3.1743	Reactive groups: 0

Topological Properties
Globularity: 0.0319976	Sterimol/B1: 2.47456	Sterimol/B2: 4.00687	Sterimol/B3: 4.26352
Sterimol/B4: 4.48686	Sterimol/L: 17.9947

Surface and Volume Properties
Accessible surface: 536.438	Positive charged surface: 315.595	Negative charged surface: 220.843	Volume: 264.625
Hydrophobic surface: 377.459	Hydrophilic surface: 158.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.