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MMsINC code: MMs02513117

Type: Ionized
Formula: C₁₆H₁₃N₂O₅S₂-

SMILES:

S1CC(=O)N(NS(=O)(=O)c2cc(ccc2)C(=O)[O-])C1c1ccccc1

InChI:

InChI=1/C16H14N2O5S2/c19-14-10-24-15(11-5-2-1-3-6-11)18(14)17-25(22,23)13-8-4-7-12(9-13)16(20)21/h1-9,15,17H,10H2,(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0213 kcal/mol

Physical Properties
Molecular Weight: 377.421 g/mol	logS: -4.7032	SlogP: 0.6131	Reactive groups: 0

Topological Properties
Globularity: 0.231927	Sterimol/B1: 2.42265	Sterimol/B2: 2.88468	Sterimol/B3: 5.44446
Sterimol/B4: 9.29115	Sterimol/L: 12.9551

Surface and Volume Properties
Accessible surface: 536.849	Positive charged surface: 226.107	Negative charged surface: 310.743	Volume: 311.125
Hydrophobic surface: 322.769	Hydrophilic surface: 214.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02513116
NCID-ZINC05955475