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MMsINC code: MMs00233163

Type: Neutral
Formula: C₁₇H₁₂N₂O₃S₂

SMILES:

S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(Cc2ccccc2)C1=S

InChI:

InChI=1/C17H12N2O3S2/c20-16-15(10-12-6-8-14(9-7-12)19(21)22)24-17(23)18(16)11-13-4-2-1-3-5-13/h1-10H,11H2/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7659 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -6.79608	SlogP: 4.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0646332	Sterimol/B1: 2.25553	Sterimol/B2: 3.3766	Sterimol/B3: 5.42426
Sterimol/B4: 6.48268	Sterimol/L: 17.0714

Surface and Volume Properties
Accessible surface: 563.037	Positive charged surface: 229.61	Negative charged surface: 333.428	Volume: 306.875
Hydrophobic surface: 351.796	Hydrophilic surface: 211.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.