MMsINC Database Search


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MMsINC code: MMs01677109

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(NC(CCSC)C(=O)N1CCC(=O)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C17H24N2O5S2/c1-24-14-3-5-15(6-4-14)26(22,23)18-16(9-12-25-2)17(21)19-10-7-13(20)8-11-19/h3-6,16,18H,7-12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4943 kcal/mol

Physical Properties
Molecular Weight: 400.52 g/mol	logS: -2.7775	SlogP: 1.2867	Reactive groups: 0

Topological Properties
Globularity: 0.136907	Sterimol/B1: 2.88653	Sterimol/B2: 4.58833	Sterimol/B3: 5.98038
Sterimol/B4: 6.7911	Sterimol/L: 17.2095

Surface and Volume Properties
Accessible surface: 632.785	Positive charged surface: 379.737	Negative charged surface: 253.047	Volume: 356.5
Hydrophobic surface: 447.489	Hydrophilic surface: 185.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.