MMsINC Database Search


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MMsINC code: MMs02120257

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccccc1CNS(=O)(=O)c1ccccc1N

InChI:

InChI=1/C13H13ClN2O2S/c14-11-6-2-1-5-10(11)9-16-19(17,18)13-8-4-3-7-12(13)15/h1-8,16H,9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8276 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -3.44593	SlogP: 2.6671	Reactive groups: 0

Topological Properties
Globularity: 0.109756	Sterimol/B1: 3.1028	Sterimol/B2: 3.54741	Sterimol/B3: 4.87364
Sterimol/B4: 5.03867	Sterimol/L: 14.1011

Surface and Volume Properties
Accessible surface: 478.908	Positive charged surface: 231.616	Negative charged surface: 247.292	Volume: 254.75
Hydrophobic surface: 366.992	Hydrophilic surface: 111.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.