MMsINC Database Search


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MMsINC code: MMs03541227

Type: Neutral
Formula: C₉H₁₁N₃O₄S

SMILES:

S(=O)(=O)(NCC(=O)N)c1ccccc1C(=O)N

InChI:

InChI=1/C9H11N3O4S/c10-8(13)5-12-17(15,16)7-4-2-1-3-6(7)9(11)14/h1-4,12H,5H2,(H2,10,13)(H2,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9486 kcal/mol

Physical Properties
Molecular Weight: 257.27 g/mol	logS: -1.75354	SlogP: -1.4509	Reactive groups: 0

Topological Properties
Globularity: 0.214611	Sterimol/B1: 2.34683	Sterimol/B2: 3.53939	Sterimol/B3: 5.57474
Sterimol/B4: 6.15948	Sterimol/L: 11.8068

Surface and Volume Properties
Accessible surface: 423.245	Positive charged surface: 238.905	Negative charged surface: 184.34	Volume: 207.875
Hydrophobic surface: 163.623	Hydrophilic surface: 259.622

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.