MMsINC Database Search


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MMsINC code: MMs02999650

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃O₃S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Oc1ncccn1

InChI:

InChI=1/C16H11Cl2N3O3S/c17-11-2-5-13(6-3-11)25(22,23)21-12-4-7-15(14(18)10-12)24-16-19-8-1-9-20-16/h1-10,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3755 kcal/mol

Physical Properties
Molecular Weight: 396.254 g/mol	logS: -5.80261	SlogP: 4.3765	Reactive groups: 0

Topological Properties
Globularity: 0.126712	Sterimol/B1: 3.99435	Sterimol/B2: 4.36352	Sterimol/B3: 4.95838
Sterimol/B4: 6.02392	Sterimol/L: 14.5714

Surface and Volume Properties
Accessible surface: 566.899	Positive charged surface: 257.284	Negative charged surface: 309.615	Volume: 317.25
Hydrophobic surface: 463.546	Hydrophilic surface: 103.353

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.