MMsINC Database Search


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

MMsINC code: MMs02028068

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S1(=O)(=O)CC(CC1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C13H17NO3S/c15-13(8-12-6-7-18(16,17)10-12)14-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1652 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -1.95104	SlogP: 1.394	Reactive groups: 0

Topological Properties
Globularity: 0.0596211	Sterimol/B1: 2.63156	Sterimol/B2: 3.50943	Sterimol/B3: 4.01395
Sterimol/B4: 4.14008	Sterimol/L: 15.7034

Surface and Volume Properties
Accessible surface: 501.44	Positive charged surface: 294.488	Negative charged surface: 206.951	Volume: 245.75
Hydrophobic surface: 381.043	Hydrophilic surface: 120.397

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.