MMsINC Database Search


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MMsINC code: MMs03446422

Type: Neutral
Formula: C₁₅H₁₁ClN₄O₄S₂

SMILES:

Clc1ccc(cc1)Cc1sc(nn1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H11ClN4O4S2/c16-11-7-5-10(6-8-11)9-14-17-18-15(25-14)19-26(23,24)13-4-2-1-3-12(13)20(21)22/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7157 kcal/mol

Physical Properties
Molecular Weight: 410.862 g/mol	logS: -6.1442	SlogP: 3.49127	Reactive groups: 0

Topological Properties
Globularity: 0.0894443	Sterimol/B1: 2.91511	Sterimol/B2: 3.38793	Sterimol/B3: 5.21286
Sterimol/B4: 6.3004	Sterimol/L: 16.8515

Surface and Volume Properties
Accessible surface: 593.234	Positive charged surface: 227.178	Negative charged surface: 366.056	Volume: 320.125
Hydrophobic surface: 432.282	Hydrophilic surface: 160.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.