MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00404255

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1cc(C)c(S(=O)(=O)Nc2ncccc2C)cc1C

InChI:

InChI=1/C14H15ClN2O2S/c1-9-5-4-6-16-14(9)17-20(18,19)13-8-10(2)12(15)7-11(13)3/h4-8H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1065 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -3.31554	SlogP: 3.46106	Reactive groups: 0

Topological Properties
Globularity: 0.158691	Sterimol/B1: 3.89601	Sterimol/B2: 4.35529	Sterimol/B3: 4.86725
Sterimol/B4: 5.90385	Sterimol/L: 12.8443

Surface and Volume Properties
Accessible surface: 499.283	Positive charged surface: 252.951	Negative charged surface: 246.332	Volume: 271.875
Hydrophobic surface: 427.82	Hydrophilic surface: 71.463

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.