MMsINC Database Search


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MMsINC code: MMs02279630

Type: Ionized
Formula: C₁₇H₁₂N₃O₅S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)N\C=C\2/C(=O)c3c(OC/2=O)cccc3)
cc1

InChI:

InChI=1/C17H13N3O5S2/c18-27(23,24)11-7-5-10(6-8-11)20-17(26)19-9-13-15(21)12-3-1-2-4-14(12)25-16(13)22/h1-9H,(H4,18,19,20,21,22,23,24,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3938 kcal/mol

Physical Properties
Molecular Weight: 402.431 g/mol	logS: -6.18398	SlogP: 1.6304	Reactive groups: 1

Topological Properties
Globularity: 0.0129363	Sterimol/B1: 3.09089	Sterimol/B2: 3.53542	Sterimol/B3: 4.57411
Sterimol/B4: 4.87838	Sterimol/L: 20.2166

Surface and Volume Properties
Accessible surface: 617.464	Positive charged surface: 253.61	Negative charged surface: 363.854	Volume: 327.375
Hydrophobic surface: 343.002	Hydrophilic surface: 274.462

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

MMs02279629
NCID-ZINC01636098