MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01082816

Type: Neutral
Formula: C₁₇H₁₂N₂O₃S₂

SMILES:

S1\C(=C\c2ccccc2[N+](=O)[O-])\C(=O)N(Cc2ccccc2)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7245 kcal/mol

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

Topological Properties
Globularity: 0.0933419	Sterimol/B1: 2.38655	Sterimol/B2: 4.22671	Sterimol/B3: 4.99141
Sterimol/B4: 6.70517	Sterimol/L: 15.3241

Surface and Volume Properties
Accessible surface: 553.987	Positive charged surface: 230.12	Negative charged surface: 323.867	Volume: 307.375
Hydrophobic surface: 354.17	Hydrophilic surface: 199.817

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.