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MMsINC code: MMs01083761

Type: Neutral
Formula: C₁₄H₁₆N₂O₆S₂

SMILES:

S(O)(=O)(=O)c1cc(N)ccc1CCc1ccc(N)cc1S(O)(=O)=O

InChI:

InChI=1/C14H16N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h3-8H,1-2,15-16H2,(H,17,18,19)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3334 kcal/mol

Physical Properties
Molecular Weight: 372.422 g/mol	logS: -2.79118	SlogP: -0.00186	Reactive groups: 0

Topological Properties
Globularity: 0.0193228	Sterimol/B1: 2.55663	Sterimol/B2: 3.4947	Sterimol/B3: 3.51883
Sterimol/B4: 7.40588	Sterimol/L: 15.615

Surface and Volume Properties
Accessible surface: 558.572	Positive charged surface: 280.355	Negative charged surface: 278.217	Volume: 293.25
Hydrophobic surface: 220.053	Hydrophilic surface: 338.519

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01083762
CHEMSTAR-ZINC03137668