MMsINC Database Search


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MMsINC code: MMs01649952

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC(C)c2ncccc2)cc1

InChI:

InChI=1/C13H13ClN2O2S/c1-10(13-4-2-3-9-15-13)16-19(17,18)12-7-5-11(14)6-8-12/h2-10,16H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1938 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -2.94704	SlogP: 2.87	Reactive groups: 0

Topological Properties
Globularity: 0.0892813	Sterimol/B1: 2.33269	Sterimol/B2: 3.16487	Sterimol/B3: 5.3335
Sterimol/B4: 5.51014	Sterimol/L: 15.5135

Surface and Volume Properties
Accessible surface: 490.857	Positive charged surface: 238.648	Negative charged surface: 252.209	Volume: 257.875
Hydrophobic surface: 392.079	Hydrophilic surface: 98.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.