MMsINC Database Search


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

MMsINC code: MMs02198726

Type: Neutral
Formula: C₂₀H₁₇N₃O₅S

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1)c1ccc(cc1)
C

InChI:

InChI=1/C20H17N3O5S/c1-14-5-11-19(12-6-14)29(27,28)22-17-9-7-16(8-10-17)21-20(24)15-3-2-4-18(13-15)23(25)26/h2-13,22H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2656 kcal/mol

Physical Properties
Molecular Weight: 411.438 g/mol	logS: -6.28086	SlogP: 3.95632	Reactive groups: 0

Topological Properties
Globularity: 0.0810464	Sterimol/B1: 2.14541	Sterimol/B2: 2.89542	Sterimol/B3: 5.46798
Sterimol/B4: 8.50831	Sterimol/L: 17.5265

Surface and Volume Properties
Accessible surface: 641.161	Positive charged surface: 302.762	Negative charged surface: 338.399	Volume: 356.75
Hydrophobic surface: 444.638	Hydrophilic surface: 196.523

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.