MMsINC Database Search


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MMsINC code: MMs03882228

Type: Neutral
Formula: C₁₉H₁₁Cl₂NO₃S

SMILES:

Clc1cccc(Cl)c1Sc1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1

InChI:

InChI=1/C19H11Cl2NO3S/c20-14-7-4-8-15(21)19(14)26-17-10-9-13(11-16(17)22(24)25)18(23)12-5-2-1-3-6-12/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.772 kcal/mol

Physical Properties
Molecular Weight: 404.273 g/mol	logS: -8.56176	SlogP: 6.2838	Reactive groups: 0

Topological Properties
Globularity: 0.058803	Sterimol/B1: 4.32128	Sterimol/B2: 4.71602	Sterimol/B3: 5.06689
Sterimol/B4: 5.18129	Sterimol/L: 16.8977

Surface and Volume Properties
Accessible surface: 585.891	Positive charged surface: 211.162	Negative charged surface: 374.728	Volume: 333.75
Hydrophobic surface: 468.344	Hydrophilic surface: 117.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.