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MMsINC code: MMs03487371

Type: Neutral
Formula: C₁₈H₁₄N₂O₅S₂

SMILES:

S1\C(=C/c2cc([N+](=O)[O-])ccc2O)\C(=O)N(Cc2ccc(OC)cc2)C1=S

InChI:

InChI=1/C18H14N2O5S2/c1-25-14-5-2-11(3-6-14)10-19-17(22)16(27-18(19)26)9-12-8-13(20(23)24)4-7-15(12)21/h2-9,21H,10H2,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.239 kcal/mol

Physical Properties
Molecular Weight: 402.451 g/mol	logS: -6.48451	SlogP: 3.9768	Reactive groups: 0

Topological Properties
Globularity: 0.172557	Sterimol/B1: 2.04862	Sterimol/B2: 4.3497	Sterimol/B3: 5.46006
Sterimol/B4: 9.68623	Sterimol/L: 13.9868

Surface and Volume Properties
Accessible surface: 607.565	Positive charged surface: 297.501	Negative charged surface: 310.065	Volume: 340.25
Hydrophobic surface: 349.942	Hydrophilic surface: 257.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.