MMsINC Database Search


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

MMsINC code: MMs03250415

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)=87.1083 kcal/mol

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

Topological Properties
Globularity: 0.0599888	Sterimol/B1: 2.38257	Sterimol/B2: 2.90925	Sterimol/B3: 4.52126
Sterimol/B4: 7.9582	Sterimol/L: 15.2299

Surface and Volume Properties
Accessible surface: 541.891	Positive charged surface: 216.72	Negative charged surface: 325.172	Volume: 307.875
Hydrophobic surface: 331.686	Hydrophilic surface: 210.205

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.