MMsINC Database Search


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MMsINC code: MMs01687827

Type: Neutral
Formula: C₁₂H₇Cl₂FN₂O₄S

SMILES:

Clc1cc(F)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl

InChI:

InChI=1/C12H7Cl2FN2O4S/c13-9-3-2-8(17(18)19)6-12(9)22(20,21)16-11-4-1-7(15)5-10(11)14/h1-6,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6552 kcal/mol

Physical Properties
Molecular Weight: 365.168 g/mol	logS: -5.60051	SlogP: 3.8415	Reactive groups: 0

Topological Properties
Globularity: 0.15212	Sterimol/B1: 2.9066	Sterimol/B2: 4.53245	Sterimol/B3: 5.18567
Sterimol/B4: 5.21673	Sterimol/L: 12.7701

Surface and Volume Properties
Accessible surface: 491.349	Positive charged surface: 127.195	Negative charged surface: 364.155	Volume: 260.25
Hydrophobic surface: 340.354	Hydrophilic surface: 150.995

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.