MMsINC Database Search


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MMsINC code: MMs00259210

Type: Ionized
Formula: C₁₂H₁₀ClN₂O₄S-

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)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1189 kcal/mol

Physical Properties
Molecular Weight: 313.741 g/mol	logS: -3.58514	SlogP: 0.9134	Reactive groups: 0

Topological Properties
Globularity: 0.0476581	Sterimol/B1: 2.7911	Sterimol/B2: 2.95603	Sterimol/B3: 4.46414
Sterimol/B4: 4.82271	Sterimol/L: 17.3314

Surface and Volume Properties
Accessible surface: 506.514	Positive charged surface: 204.091	Negative charged surface: 302.423	Volume: 253.875
Hydrophobic surface: 281.984	Hydrophilic surface: 224.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00259209
ASINEX-ZINC01858077