MMsINC Database Search


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

MMsINC code: MMs02609675

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(N(CC1OCCC1)C(=O)NCC)C

InChI:

InChI=1/C17H26N2O4S/c1-4-18-17(20)19(12-15-6-5-11-23-15)13(2)14-7-9-16(10-8-14)24(3,21)22/h7-10,13,15H,4-6,11-12H2,1-3H3,(H,18,20)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.992 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.75637	SlogP: 2.4571	Reactive groups: 0

Topological Properties
Globularity: 0.11377	Sterimol/B1: 2.49683	Sterimol/B2: 3.52231	Sterimol/B3: 4.24574
Sterimol/B4: 8.45466	Sterimol/L: 16.5148

Surface and Volume Properties
Accessible surface: 606.445	Positive charged surface: 401.156	Negative charged surface: 205.289	Volume: 338.5
Hydrophobic surface: 471.9	Hydrophilic surface: 134.545

Pharmacophoric Properties
Hydrogen bond donors: 1	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.