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MMsINC code: MMs03121962

Type: Ionized
Formula: C₁₂H₁₂N₃O₂S₃-

SMILES:

s1cccc1CNC(=S)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C12H13N3O2S3/c13-20(16,17)11-5-3-9(4-6-11)15-12(18)14-8-10-2-1-7-19-10/h1-7H,8H2,(H4,13,14,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5753 kcal/mol

Physical Properties
Molecular Weight: 326.445 g/mol	logS: -4.4704	SlogP: 2.4727	Reactive groups: 0

Topological Properties
Globularity: 0.0408748	Sterimol/B1: 2.67531	Sterimol/B2: 2.74509	Sterimol/B3: 4.55184
Sterimol/B4: 6.03926	Sterimol/L: 16.9818

Surface and Volume Properties
Accessible surface: 549.248	Positive charged surface: 221.363	Negative charged surface: 327.886	Volume: 274.75
Hydrophobic surface: 351.468	Hydrophilic surface: 197.78

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs03121961
PUBCHEM-ZINC04457338