MMsINC Database Search


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MMsINC code: MMs03325499

Type: Ionized
Formula: C₁₂H₁₁ClN₃O₄S₂-

SMILES:

Clc1cc(S(=O)([O-])=[NH])ccc1NS(=O)(=O)c1cc(N)ccc1

InChI:

InChI=1/C12H11ClN3O4S2/c13-11-7-9(21(15,17)18)4-5-12(11)16-22(19,20)10-3-1-2-8(14)6-10/h1-7,16H,14H2,(H-,15,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0903 kcal/mol

Physical Properties
Molecular Weight: 360.822 g/mol	logS: -3.75289	SlogP: 1.6946	Reactive groups: 0

Topological Properties
Globularity: 0.20267	Sterimol/B1: 2.32523	Sterimol/B2: 3.34075	Sterimol/B3: 6.13276
Sterimol/B4: 6.61668	Sterimol/L: 13.6712

Surface and Volume Properties
Accessible surface: 510.791	Positive charged surface: 206.188	Negative charged surface: 304.603	Volume: 279.5
Hydrophobic surface: 261.496	Hydrophilic surface: 249.295

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

Parent related molecule:

MMs03325498
PUBCHEM-ZINC05616308