MMsINC Database Search


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MMsINC code: MMs00067231

Type: Neutral
Formula: C₁₂H₁₃N₃O₅S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1

InChI:

InChI=1/C12H13N3O5S/c13-21(19,20)9-3-1-8(2-4-9)14-10(16)7-15-11(17)5-6-12(15)18/h1-4H,5-7H2,(H,14,16)(H2,13,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7874 kcal/mol

Physical Properties
Molecular Weight: 311.318 g/mol	logS: -2.18015	SlogP: -0.5785	Reactive groups: 0

Topological Properties
Globularity: 0.0549455	Sterimol/B1: 3.57136	Sterimol/B2: 3.59581	Sterimol/B3: 3.87273
Sterimol/B4: 4.74157	Sterimol/L: 16.0254

Surface and Volume Properties
Accessible surface: 515.521	Positive charged surface: 282.509	Negative charged surface: 233.012	Volume: 251.625
Hydrophobic surface: 259.405	Hydrophilic surface: 256.116

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

MMs00067232
ASINEX-ZINC00062214