MMsINC Database Search


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MMsINC code: MMs01409108

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1ncc(S(=O)(=O)Nc2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C15H11ClN2O2S/c16-15-8-7-14(10-17-15)21(19,20)18-13-6-5-11-3-1-2-4-12(11)9-13/h1-10,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7244 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -4.71201	SlogP: 3.689	Reactive groups: 0

Topological Properties
Globularity: 0.22451	Sterimol/B1: 3.74622	Sterimol/B2: 4.39264	Sterimol/B3: 5.24699
Sterimol/B4: 5.28342	Sterimol/L: 12.6807

Surface and Volume Properties
Accessible surface: 502.426	Positive charged surface: 222.448	Negative charged surface: 271.348	Volume: 269.25
Hydrophobic surface: 398.857	Hydrophilic surface: 103.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.