MMsINC Database Search


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MMsINC code: MMs03612684

Type: Neutral
Formula: C₁₂H₁₁N₃O₅S

SMILES:

S(=O)(=O)(NC(=O)N1C=CC(=O)NC1=O)c1ccc(cc1)C

InChI:

InChI=1/C12H11N3O5S/c1-8-2-4-9(5-3-8)21(19,20)14-12(18)15-7-6-10(16)13-11(15)17/h2-7H,1H3,(H,14,18)(H,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.0457 kcal/mol

Physical Properties
Molecular Weight: 309.302 g/mol	logS: -3.05646	SlogP: 0.45882	Reactive groups: 0

Topological Properties
Globularity: 0.108315	Sterimol/B1: 2.52843	Sterimol/B2: 2.56783	Sterimol/B3: 5.28287
Sterimol/B4: 6.56079	Sterimol/L: 15.1698

Surface and Volume Properties
Accessible surface: 488.219	Positive charged surface: 231.522	Negative charged surface: 256.697	Volume: 247.5
Hydrophobic surface: 272.833	Hydrophilic surface: 215.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.