MMsINC Database Search


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MMsINC code: MMs02999905

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCCCC)cc1

InChI:

InChI=1/C16H20N4O3S/c1-2-3-4-6-15(21)19-13-7-9-14(10-8-13)24(22,23)20-16-17-11-5-12-18-16/h5,7-12H,2-4,6H2,1H3,(H,19,21)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.54434 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -4.5082	SlogP: 2.7962	Reactive groups: 0

Topological Properties
Globularity: 0.0296974	Sterimol/B1: 3.13459	Sterimol/B2: 4.05491	Sterimol/B3: 4.39067
Sterimol/B4: 5.67932	Sterimol/L: 20.0638

Surface and Volume Properties
Accessible surface: 607.815	Positive charged surface: 409.158	Negative charged surface: 198.657	Volume: 318
Hydrophobic surface: 429.039	Hydrophilic surface: 178.776

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: no related molecules available.