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MMsINC code: MMs03382342

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S₂

SMILES:

S1\C(=C\c2cc(cc([N+](=O)[O-])c2O)Cc2ccccc2)\C(=O)NC1=S

InChI:

InChI=1/C17H12N2O4S2/c20-15-12(9-14-16(21)18-17(24)25-14)7-11(8-13(15)19(22)23)6-10-4-2-1-3-5-10/h1-5,7-9,20H,6H2,(H,18,21,24)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4024 kcal/mol

Physical Properties
Molecular Weight: 372.425 g/mol	logS: -6.8886	SlogP: 3.37997	Reactive groups: 0

Topological Properties
Globularity: 0.122721	Sterimol/B1: 2.70164	Sterimol/B2: 3.91144	Sterimol/B3: 4.93193
Sterimol/B4: 8.67854	Sterimol/L: 15.8119

Surface and Volume Properties
Accessible surface: 580.509	Positive charged surface: 251.676	Negative charged surface: 328.832	Volume: 312
Hydrophobic surface: 283.54	Hydrophilic surface: 296.969

Pharmacophoric Properties
Hydrogen bond donors: 2	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.