MMsINC Database Search


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MMsINC code: MMs00108935

Type: Neutral
Formula: C₁₃H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)C(=O)NN

InChI:

InChI=1/C13H19N3O3S/c14-15-13(17)10-6-8-12(9-7-10)20(18,19)16-11-4-2-1-3-5-11/h6-9,11,16H,1-5,14H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7079 kcal/mol

Physical Properties
Molecular Weight: 297.379 g/mol	logS: -2.92605	SlogP: 0.9011	Reactive groups: 0

Topological Properties
Globularity: 0.110149	Sterimol/B1: 2.83994	Sterimol/B2: 4.08446	Sterimol/B3: 4.6978
Sterimol/B4: 5.9179	Sterimol/L: 14.5132

Surface and Volume Properties
Accessible surface: 508.884	Positive charged surface: 317.44	Negative charged surface: 191.444	Volume: 264.75
Hydrophobic surface: 306.666	Hydrophilic surface: 202.218

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.