MMsINC Database Search


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

MMsINC code: MMs00179324

Type: Neutral
Formula: C₂₅H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccc(cc1C)C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C25H28N2O3S/c1-17-6-13-24(20(4)14-17)26-25(28)22-10-8-21(9-11-22)16-27(31(5,29)30)23-12-7-18(2)19(3)15-23/h6-15H,16H2,1-5H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.688 kcal/mol

Physical Properties
Molecular Weight: 436.576 g/mol	logS: -6.61856	SlogP: 5.40518	Reactive groups: 0

Topological Properties
Globularity: 0.0963074	Sterimol/B1: 3.44094	Sterimol/B2: 5.34047	Sterimol/B3: 5.40289
Sterimol/B4: 6.35789	Sterimol/L: 18.6941

Surface and Volume Properties
Accessible surface: 721.366	Positive charged surface: 405.183	Negative charged surface: 316.183	Volume: 425
Hydrophobic surface: 619.652	Hydrophilic surface: 101.714

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.