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MMsINC code: MMs00364189

Type: Neutral
Formula: C₁₇H₁₂N₂O₅S

SMILES:

S1\C(=C\c2cc([N+](=O)[O-])ccc2OC)\C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C17H12N2O5S/c1-24-14-8-7-13(19(22)23)9-11(14)10-15-16(20)18(17(21)25-15)12-5-3-2-4-6-12/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.588 kcal/mol

Physical Properties
Molecular Weight: 356.358 g/mol	logS: -5.64914	SlogP: 3.8443	Reactive groups: 0

Topological Properties
Globularity: 0.125675	Sterimol/B1: 3.2729	Sterimol/B2: 3.59485	Sterimol/B3: 5.30394
Sterimol/B4: 7.80328	Sterimol/L: 14.7152

Surface and Volume Properties
Accessible surface: 559.834	Positive charged surface: 274.164	Negative charged surface: 285.67	Volume: 301.875
Hydrophobic surface: 375.294	Hydrophilic surface: 184.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.