MMsINC Database Search


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MMsINC code: MMs02350269

Type: Neutral
Formula: C₁₂H₁₇N₃O₄S

SMILES:

S(=O)(=O)(NC(=O)NC(C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H17N3O4S/c1-8(2)13-12(17)15-20(18,19)11-6-4-10(5-7-11)14-9(3)16/h4-8H,1-3H3,(H,14,16)(H2,13,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.6899 kcal/mol

Physical Properties
Molecular Weight: 299.351 g/mol	logS: -2.51515	SlogP: 1.0413	Reactive groups: 0

Topological Properties
Globularity: 0.0674425	Sterimol/B1: 2.74389	Sterimol/B2: 3.44474	Sterimol/B3: 4.01895
Sterimol/B4: 6.79101	Sterimol/L: 16.2661

Surface and Volume Properties
Accessible surface: 529.283	Positive charged surface: 316.577	Negative charged surface: 212.706	Volume: 265
Hydrophobic surface: 316.818	Hydrophilic surface: 212.465

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.