MMsINC Database Search


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MMsINC code: MMs01373934

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCS(=O)(=O)C1)CC)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H24N2O5S2/c1-4-18(10-16(19)17-14-7-8-24(20,21)11-14)25(22,23)15-6-5-12(2)13(3)9-15/h5-6,9,14H,4,7-8,10-11H2,1-3H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.637 kcal/mol

Physical Properties
Molecular Weight: 388.509 g/mol	logS: -3.20784	SlogP: 0.61734	Reactive groups: 0

Topological Properties
Globularity: 0.0587983	Sterimol/B1: 2.41499	Sterimol/B2: 2.54637	Sterimol/B3: 5.26793
Sterimol/B4: 7.27432	Sterimol/L: 17.362

Surface and Volume Properties
Accessible surface: 620.432	Positive charged surface: 354.182	Negative charged surface: 266.251	Volume: 342.625
Hydrophobic surface: 437.04	Hydrophilic surface: 183.392

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.