MMsINC Database Search


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MMsINC code: MMs02322347

Type: Neutral
Formula: C₁₃H₁₉N₃O₄S

SMILES:

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

InChI:

InChI=1/C13H19N3O4S/c1-3-4-9-14-13(18)16-21(19,20)12-7-5-11(6-8-12)15-10(2)17/h5-8H,3-4,9H2,1-2H3,(H,15,17)(H2,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.4781 kcal/mol

Physical Properties
Molecular Weight: 313.378 g/mol	logS: -2.90493	SlogP: 1.433	Reactive groups: 0

Topological Properties
Globularity: 0.0542898	Sterimol/B1: 2.56682	Sterimol/B2: 2.68266	Sterimol/B3: 4.21586
Sterimol/B4: 7.75147	Sterimol/L: 17.9489

Surface and Volume Properties
Accessible surface: 567.901	Positive charged surface: 356.558	Negative charged surface: 211.343	Volume: 280.625
Hydrophobic surface: 369.297	Hydrophilic surface: 198.604

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.