MMsINC Database Search


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

MMsINC code: MMs01354762

Type: Neutral
Formula: C₂₂H₂₃NO₄S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(=O)NC2CCCCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H23NO4S/c24-21-17-10-6-7-11-19(17)28(26,27)20-14-15(12-13-18(20)21)22(25)23-16-8-4-2-1-3-5-9-16/h6-7,10-14,16H,1-5,8-9H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.53 kcal/mol

Physical Properties
Molecular Weight: 397.495 g/mol	logS: -6.42445	SlogP: 3.9065	Reactive groups: 0

Topological Properties
Globularity: 0.0428712	Sterimol/B1: 3.28132	Sterimol/B2: 3.98276	Sterimol/B3: 4.47371
Sterimol/B4: 4.71779	Sterimol/L: 18.8105

Surface and Volume Properties
Accessible surface: 627.788	Positive charged surface: 343.059	Negative charged surface: 284.729	Volume: 361.625
Hydrophobic surface: 498.143	Hydrophilic surface: 129.645

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.