MMsINC Database Search


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

MMsINC code: MMs03117863

Type: Neutral
Formula: C₂₃H₂₇NO₃S

SMILES:

S1CC(N(C(=O)CCc2ccccc2)C1c1ccccc1)C(OCCCC)=O

InChI:

InChI=1/C23H27NO3S/c1-2-3-16-27-23(26)20-17-28-22(19-12-8-5-9-13-19)24(20)21(25)15-14-18-10-6-4-7-11-18/h4-13,20,22H,2-3,14-17H2,1H3/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9589 kcal/mol

Physical Properties
Molecular Weight: 397.539 g/mol	logS: -5.61013	SlogP: 4.70077	Reactive groups: 0

Topological Properties
Globularity: 0.101884	Sterimol/B1: 3.55374	Sterimol/B2: 4.11748	Sterimol/B3: 5.42257
Sterimol/B4: 7.32768	Sterimol/L: 18.2421

Surface and Volume Properties
Accessible surface: 705.668	Positive charged surface: 449.684	Negative charged surface: 255.984	Volume: 395
Hydrophobic surface: 604.729	Hydrophilic surface: 100.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.