MMsINC Database Search


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

MMsINC code: MMs00996498

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2ccccc2)C(=O)C(Oc2cccc(C)c2C)C)CC1

InChI:

InChI=1/C22H27NO4S/c1-16-8-7-11-21(17(16)2)27-18(3)22(24)23(14-19-9-5-4-6-10-19)20-12-13-28(25,26)15-20/h4-11,18,20H,12-15H2,1-3H3/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.495 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -4.69312	SlogP: 3.55304	Reactive groups: 0

Topological Properties
Globularity: 0.0879582	Sterimol/B1: 3.66071	Sterimol/B2: 3.84229	Sterimol/B3: 5.48511
Sterimol/B4: 6.33258	Sterimol/L: 16.8791

Surface and Volume Properties
Accessible surface: 656.761	Positive charged surface: 368.79	Negative charged surface: 287.97	Volume: 384.75
Hydrophobic surface: 546.037	Hydrophilic surface: 110.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.