MMsINC Database Search


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MMsINC code: MMs00102457

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C13H13ClN2O2S/c1-10-7-12(14)4-5-13(10)19(17,18)16-9-11-3-2-6-15-8-11/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4673 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -2.62738	SlogP: 2.78832	Reactive groups: 0

Topological Properties
Globularity: 0.1377	Sterimol/B1: 2.36806	Sterimol/B2: 3.17077	Sterimol/B3: 5.63948
Sterimol/B4: 6.10756	Sterimol/L: 15.0977

Surface and Volume Properties
Accessible surface: 490.691	Positive charged surface: 247.358	Negative charged surface: 243.332	Volume: 255.75
Hydrophobic surface: 398.841	Hydrophilic surface: 91.85

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.