MMsINC Database Search


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MMsINC code: MMs03077229

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S₂

SMILES:

S1CCCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1(C)C

InChI:

InChI=1/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.484 kcal/mol

Physical Properties
Molecular Weight: 374.482 g/mol	logS: -3.42768	SlogP: 1.4754	Reactive groups: 0

Topological Properties
Globularity: 0.120752	Sterimol/B1: 2.24605	Sterimol/B2: 4.42969	Sterimol/B3: 6.15895
Sterimol/B4: 6.95179	Sterimol/L: 15.5071

Surface and Volume Properties
Accessible surface: 550.123	Positive charged surface: 358.21	Negative charged surface: 191.912	Volume: 318.25
Hydrophobic surface: 363.873	Hydrophilic surface: 186.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.