MMsINC Database Search


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

MMsINC code: MMs00259209

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₄S

SMILES:

Clc1ccc(NC2SC(=O)N(CCC(O)=O)C2=O)cc1

InChI:

InChI=1/C12H11ClN2O4S/c13-7-1-3-8(4-2-7)14-10-11(18)15(12(19)20-10)6-5-9(16)17/h1-4,10,14H,5-6H2,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0081 kcal/mol

Physical Properties
Molecular Weight: 314.749 g/mol	logS: -3.32469	SlogP: 2.2481	Reactive groups: 0

Topological Properties
Globularity: 0.054555	Sterimol/B1: 2.78311	Sterimol/B2: 2.83475	Sterimol/B3: 4.4367
Sterimol/B4: 4.77231	Sterimol/L: 17.5446

Surface and Volume Properties
Accessible surface: 502.23	Positive charged surface: 234.543	Negative charged surface: 267.687	Volume: 253.25
Hydrophobic surface: 281.564	Hydrophilic surface: 220.666

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00259210
ASINEX-ZINC01858077