MMsINC Database Search


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

MMsINC code: MMs02589018

Type: Ionized
Formula: C₁₇H₉N₂O₅S₂-

SMILES:

S1\C(=C/c2ccc([N+](=O)[O-])cc2)\C(=O)N(c2cc(ccc2)C(=O)[O-])C
1=S

InChI:

InChI=1/C17H10N2O5S2/c20-15-14(8-10-4-6-12(7-5-10)19(23)24)26-17(25)18(15)13-3-1-2-11(9-13)16(21)22/h1-9H,(H,21,22)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3041 kcal/mol

Physical Properties
Molecular Weight: 385.4 g/mol	logS: -7.08189	SlogP: 2.3641	Reactive groups: 0

Topological Properties
Globularity: 0.0670888	Sterimol/B1: 2.17055	Sterimol/B2: 2.92099	Sterimol/B3: 5.16266
Sterimol/B4: 7.65016	Sterimol/L: 17.2279

Surface and Volume Properties
Accessible surface: 586.413	Positive charged surface: 203.445	Negative charged surface: 382.968	Volume: 315.5
Hydrophobic surface: 285.455	Hydrophilic surface: 300.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02589017
OTAVA-ZINC05178551