MMsINC Database Search


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

MMsINC code: MMs02717813

Type: Neutral
Formula: C₂₂H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)N)C

InChI:

InChI=1/C22H27N3O4S/c1-16-5-3-4-6-19(16)15-25(30(2,28)29)20-9-7-18(8-10-20)22(27)24-13-11-17(12-14-24)21(23)26/h3-10,17H,11-15H2,1-2H3,(H2,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.657 kcal/mol

Physical Properties
Molecular Weight: 429.541 g/mol	logS: -4.16782	SlogP: 2.56512	Reactive groups: 0

Topological Properties
Globularity: 0.0601885	Sterimol/B1: 2.67214	Sterimol/B2: 3.42582	Sterimol/B3: 3.95083
Sterimol/B4: 6.91221	Sterimol/L: 18.7415

Surface and Volume Properties
Accessible surface: 651.149	Positive charged surface: 402.983	Negative charged surface: 248.165	Volume: 397.125
Hydrophobic surface: 456.002	Hydrophilic surface: 195.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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.