MMsINC Database Search


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MMsINC code: MMs03159793

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H8Cl2N2O4S/c13-8-4-5-12(11(14)6-8)15-21(19,20)10-3-1-2-9(7-10)16(17)18/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4259 kcal/mol

Physical Properties
Molecular Weight: 347.178 g/mol	logS: -5.30553	SlogP: 3.7024	Reactive groups: 0

Topological Properties
Globularity: 0.236038	Sterimol/B1: 2.5056	Sterimol/B2: 3.65361	Sterimol/B3: 5.37064
Sterimol/B4: 6.63276	Sterimol/L: 13.5879

Surface and Volume Properties
Accessible surface: 493.059	Positive charged surface: 141.694	Negative charged surface: 351.365	Volume: 260.375
Hydrophobic surface: 336.3	Hydrophilic surface: 156.759

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.