MMsINC Database Search


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

MMsINC code: MMs00115168

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S=C(N1CCOCC1)c1ccc(OC)cc1OC

InChI:

InChI=1/C13H17NO3S/c1-15-10-3-4-11(12(9-10)16-2)13(18)14-5-7-17-8-6-14/h3-4,9H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.391 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.28916	SlogP: 1.7115	Reactive groups: 0

Topological Properties
Globularity: 0.120151	Sterimol/B1: 2.16015	Sterimol/B2: 3.88851	Sterimol/B3: 5.12276
Sterimol/B4: 7.83647	Sterimol/L: 14.0236

Surface and Volume Properties
Accessible surface: 489.958	Positive charged surface: 373.449	Negative charged surface: 116.509	Volume: 251.875
Hydrophobic surface: 405.936	Hydrophilic surface: 84.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.