MMsINC Database Search


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

MMsINC code: MMs02524266

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(NC(CNS(=O)(=O)c1ccc(cc1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O4S2/c1-13-4-8-16(9-5-13)24(20,21)18-12-15(3)19-25(22,23)17-10-6-14(2)7-11-17/h4-11,15,18-19H,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5186 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -4.13023	SlogP: 1.94874	Reactive groups: 0

Topological Properties
Globularity: 0.0592582	Sterimol/B1: 2.32787	Sterimol/B2: 3.60428	Sterimol/B3: 3.85152
Sterimol/B4: 7.18098	Sterimol/L: 18.8474

Surface and Volume Properties
Accessible surface: 626.144	Positive charged surface: 332.008	Negative charged surface: 294.137	Volume: 339.625
Hydrophobic surface: 461.952	Hydrophilic surface: 164.192

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.