MMsINC Database Search


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MMsINC code: MMs03464253

Type: Neutral
Formula: C₁₅H₂₄N₂O₅S₂

SMILES:

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

InChI:

InChI=1/C15H24N2O5S2/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/h5-8,13-14,16,18-19H,4,9-10H2,1-3H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.975 kcal/mol

Physical Properties
Molecular Weight: 376.498 g/mol	logS: -2.51867	SlogP: 1.2672	Reactive groups: 0

Topological Properties
Globularity: 0.22248	Sterimol/B1: 2.42817	Sterimol/B2: 3.56044	Sterimol/B3: 5.62673
Sterimol/B4: 6.67783	Sterimol/L: 14.4806

Surface and Volume Properties
Accessible surface: 529.689	Positive charged surface: 351.751	Negative charged surface: 177.938	Volume: 327.5
Hydrophobic surface: 337.437	Hydrophilic surface: 192.252

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.