MMsINC Database Search


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MMsINC code: MMs03023697

Type: Neutral
Formula: C₁₃H₁₇NO₂S₂

SMILES:

S1C(SCC1C)c1ccccc1OC(=O)N(C)C

InChI:

InChI=1/C13H17NO2S2/c1-9-8-17-12(18-9)10-6-4-5-7-11(10)16-13(15)14(2)3/h4-7,9,12H,8H2,1-3H3/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0876 kcal/mol

Physical Properties
Molecular Weight: 283.416 g/mol	logS: -3.78037	SlogP: 3.7096	Reactive groups: 0

Topological Properties
Globularity: 0.122831	Sterimol/B1: 3.03968	Sterimol/B2: 3.2622	Sterimol/B3: 3.41122
Sterimol/B4: 7.85238	Sterimol/L: 13.095

Surface and Volume Properties
Accessible surface: 497.092	Positive charged surface: 355.765	Negative charged surface: 141.327	Volume: 263.625
Hydrophobic surface: 418.807	Hydrophilic surface: 78.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.