MMsINC Database Search


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MMsINC code: MMs02142008

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccccc1S(=O)(=O)Nc1nccc(c1)CC

InChI:

InChI=1/C13H13ClN2O2S/c1-2-10-7-8-15-13(9-10)16-19(17,18)12-6-4-3-5-11(12)14/h3-9H,2H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1869 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -3.82327	SlogP: 3.09817	Reactive groups: 0

Topological Properties
Globularity: 0.210093	Sterimol/B1: 3.18633	Sterimol/B2: 3.26983	Sterimol/B3: 5.4876
Sterimol/B4: 5.96491	Sterimol/L: 12.5025

Surface and Volume Properties
Accessible surface: 489.696	Positive charged surface: 262.014	Negative charged surface: 227.683	Volume: 256.25
Hydrophobic surface: 384.939	Hydrophilic surface: 104.757

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.