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MMsINC code: MMs02315662

Type: Neutral
Formula: C₁₄H₁₆N₂O₆S₂

SMILES:

S(O)(=O)(=O)c1cc(cc(C)c1N)-c1cc(C)c(N)c(S(O)(=O)=O)c1

InChI:

InChI=1/C14H16N2O6S2/c1-7-3-9(5-11(13(7)15)23(17,18)19)10-4-8(2)14(16)12(6-10)24(20,21)22/h3-6H,15-16H2,1-2H3,(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)=81.0378 kcal/mol

Physical Properties
Molecular Weight: 372.422 g/mol	logS: -3.6741	SlogP: 0.49684	Reactive groups: 0

Topological Properties
Globularity: 0.021047	Sterimol/B1: 2.45288	Sterimol/B2: 2.62174	Sterimol/B3: 3.16741
Sterimol/B4: 8.4234	Sterimol/L: 13.9348

Surface and Volume Properties
Accessible surface: 550.401	Positive charged surface: 255.65	Negative charged surface: 283.567	Volume: 292.375
Hydrophobic surface: 252.026	Hydrophilic surface: 298.375

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

MMs02315663
NCID-ZINC01681803