MMsINC Database Search


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MMsINC code: MMs01469019

Type: Neutral
Formula: C₁₂H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N1CC(=O)NCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H15N3O4S/c1-9(16)14-10-2-4-11(5-3-10)20(18,19)15-7-6-13-12(17)8-15/h2-5H,6-8H2,1H3,(H,13,17)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5717 kcal/mol

Physical Properties
Molecular Weight: 297.335 g/mol	logS: -1.8293	SlogP: -0.2345	Reactive groups: 0

Topological Properties
Globularity: 0.0549619	Sterimol/B1: 2.48246	Sterimol/B2: 4.01609	Sterimol/B3: 4.19509
Sterimol/B4: 4.57843	Sterimol/L: 15.7288

Surface and Volume Properties
Accessible surface: 493.795	Positive charged surface: 300.862	Negative charged surface: 192.933	Volume: 252.75
Hydrophobic surface: 306.74	Hydrophilic surface: 187.055

Pharmacophoric Properties
Hydrogen bond donors: 2	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.