MMsINC Database Search


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

MMsINC code: MMs02858944

Type: Neutral
Formula: C₁₃H₁₈ClN₃O₄S₂

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1SN(O)O)CC1CCCC1

InChI:

InChI=1/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22-17(18)19)23(20,21)16-13(15-10)5-8-3-1-2-4-8/h6-8,13,15-16,18-19H,1-5H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7624 kcal/mol

Physical Properties
Molecular Weight: 379.889 g/mol	logS: -4.9851	SlogP: 3.0377	Reactive groups: 0

Topological Properties
Globularity: 0.218951	Sterimol/B1: 2.96763	Sterimol/B2: 4.74361	Sterimol/B3: 5.70609
Sterimol/B4: 5.96777	Sterimol/L: 13.5864

Surface and Volume Properties
Accessible surface: 559.71	Positive charged surface: 310.739	Negative charged surface: 248.972	Volume: 306.375
Hydrophobic surface: 343.585	Hydrophilic surface: 216.125

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.