MMsINC Database Search


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MMsINC code: MMs01252129

Type: Neutral
Formula: C₁₂H₇Cl₃N₂O₂S

SMILES:

Clc1cc(Cl)cc(Cl)c1NSc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H7Cl3N2O2S/c13-7-5-8(14)12(9(15)6-7)16-20-11-4-2-1-3-10(11)17(18)19/h1-6,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.546 kcal/mol

Physical Properties
Molecular Weight: 349.625 g/mol	logS: -6.92053	SlogP: 5.6742	Reactive groups: 0

Topological Properties
Globularity: 0.0657876	Sterimol/B1: 3.2096	Sterimol/B2: 3.96521	Sterimol/B3: 4.14868
Sterimol/B4: 5.15565	Sterimol/L: 15.4407

Surface and Volume Properties
Accessible surface: 501.602	Positive charged surface: 151.487	Negative charged surface: 350.115	Volume: 264.125
Hydrophobic surface: 428.395	Hydrophilic surface: 73.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.