MMsINC Database Search


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

MMsINC code: MMs02058890

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S₃

SMILES:

s1cccc1C(S(=O)(=O)c1sccc1)CNC(=O)C(=O)NC1CC1

InChI:

InChI=1/C15H16N2O4S3/c18-14(15(19)17-10-5-6-10)16-9-12(11-3-1-7-22-11)24(20,21)13-4-2-8-23-13/h1-4,7-8,10,12H,5-6,9H2,(H,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3823 kcal/mol

Physical Properties
Molecular Weight: 384.501 g/mol	logS: -3.96267	SlogP: 1.8149	Reactive groups: 0

Topological Properties
Globularity: 0.0442934	Sterimol/B1: 2.43964	Sterimol/B2: 2.95176	Sterimol/B3: 4.50009
Sterimol/B4: 7.62577	Sterimol/L: 17.215

Surface and Volume Properties
Accessible surface: 600.57	Positive charged surface: 297.437	Negative charged surface: 303.133	Volume: 324
Hydrophobic surface: 417.857	Hydrophilic surface: 182.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.