MMsINC Database Search


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

MMsINC code: MMs01855135

Type: Neutral
Formula: C₁₃H₁₈ClN₃O₄S

SMILES:

ClCC(=O)Nc1ccc(S(=O)(=O)NC(=O)NCCCC)cc1

InChI:

InChI=1/C13H18ClN3O4S/c1-2-3-8-15-13(19)17-22(20,21)11-6-4-10(5-7-11)16-12(18)9-14/h4-7H,2-3,8-9H2,1H3,(H,16,18)(H2,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.67517 kcal/mol

Physical Properties
Molecular Weight: 347.823 g/mol	logS: -3.66285	SlogP: 1.6519	Reactive groups: 1

Topological Properties
Globularity: 0.0546024	Sterimol/B1: 2.75859	Sterimol/B2: 2.7645	Sterimol/B3: 4.25373
Sterimol/B4: 7.74503	Sterimol/L: 18.9729

Surface and Volume Properties
Accessible surface: 595.83	Positive charged surface: 346.418	Negative charged surface: 249.412	Volume: 295.25
Hydrophobic surface: 330.765	Hydrophilic surface: 265.065

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.