MMsINC Database Search


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

MMsINC code: MMs01347844

Type: Neutral
Formula: C₁₃H₁₆ClNO₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CC(CCC1)C)C(O)=O

InChI:

InChI=1/C13H16ClNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(13(16)17)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1324 kcal/mol

Physical Properties
Molecular Weight: 317.793 g/mol	logS: -2.95805	SlogP: 2.4588	Reactive groups: 0

Topological Properties
Globularity: 0.199581	Sterimol/B1: 2.16548	Sterimol/B2: 2.99392	Sterimol/B3: 5.32653
Sterimol/B4: 7.61238	Sterimol/L: 12.8334

Surface and Volume Properties
Accessible surface: 481.79	Positive charged surface: 275.78	Negative charged surface: 206.01	Volume: 267.375
Hydrophobic surface: 309.277	Hydrophilic surface: 172.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01347845
ENAMINE-ZINC03280959