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MMsINC code: MMs00722317

Type: Ionized
Formula: C₁₈H₁₁N₂O₅S₂-

SMILES:

S1\C(=C\c2cc([N+](=O)[O-])c(cc2)C)\C(=O)N(c2cc(ccc2)C(=O)[O-
])C1=S

InChI:

InChI=1/C18H12N2O5S2/c1-10-5-6-11(7-14(10)20(24)25)8-15-16(21)19(18(26)27-15)13-4-2-3-12(9-13)17(22)23/h2-9H,1H3,(H,22,23)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5285 kcal/mol

Physical Properties
Molecular Weight: 399.427 g/mol	logS: -7.24236	SlogP: 2.67252	Reactive groups: 0

Topological Properties
Globularity: 0.0776884	Sterimol/B1: 2.93338	Sterimol/B2: 3.56261	Sterimol/B3: 4.63943
Sterimol/B4: 7.41587	Sterimol/L: 16.6075

Surface and Volume Properties
Accessible surface: 603.438	Positive charged surface: 220.857	Negative charged surface: 382.581	Volume: 334.375
Hydrophobic surface: 318.411	Hydrophilic surface: 285.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00722316
CHEMBRIDGE-ZINC02833352