MMsINC Database Search


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

MMsINC code: MMs02058652

Type: Neutral
Formula: C₁₇H₂₁NO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)CCC

InChI:

InChI=1/C17H21NO3S2/c1-3-5-17(19)18-12-16(15-6-4-11-22-15)23(20,21)14-9-7-13(2)8-10-14/h4,6-11,16H,3,5,12H2,1-2H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7232 kcal/mol

Physical Properties
Molecular Weight: 351.491 g/mol	logS: -4.47098	SlogP: 3.58332	Reactive groups: 0

Topological Properties
Globularity: 0.0503227	Sterimol/B1: 3.41091	Sterimol/B2: 3.62622	Sterimol/B3: 4.06858
Sterimol/B4: 7.54792	Sterimol/L: 17.7552

Surface and Volume Properties
Accessible surface: 588.331	Positive charged surface: 349.306	Negative charged surface: 239.025	Volume: 325.625
Hydrophobic surface: 484.233	Hydrophilic surface: 104.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.