MMsINC Database Search


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

MMsINC code: MMs01432564

Type: Neutral
Formula: C₁₈H₂₃NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C\c2ccccc2OC)CC)CC1

InChI:

InChI=1/C18H23NO6S/c1-3-19(15-10-11-26(22,23)13-15)17(20)12-25-18(21)9-8-14-6-4-5-7-16(14)24-2/h4-9,15H,3,10-13H2,1-2H3/b9-8+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1614 kcal/mol

Physical Properties
Molecular Weight: 381.449 g/mol	logS: -3.17838	SlogP: 1.2872	Reactive groups: 0

Topological Properties
Globularity: 0.0293633	Sterimol/B1: 2.53831	Sterimol/B2: 2.56561	Sterimol/B3: 4.6605
Sterimol/B4: 8.18184	Sterimol/L: 18.9328

Surface and Volume Properties
Accessible surface: 647.31	Positive charged surface: 388.666	Negative charged surface: 258.645	Volume: 346.375
Hydrophobic surface: 485.503	Hydrophilic surface: 161.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.