MMsINC Database Search


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MMsINC code: MMs01986695

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C16H20N4O3S/c1-3-4-5-15(21)19-13-6-8-14(9-7-13)24(22,23)20-16-17-11-10-12(2)18-16/h6-11H,3-5H2,1-2H3,(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)=7.36662 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -4.30637	SlogP: 2.71452	Reactive groups: 0

Topological Properties
Globularity: 0.056561	Sterimol/B1: 3.52402	Sterimol/B2: 4.46472	Sterimol/B3: 4.63814
Sterimol/B4: 5.87884	Sterimol/L: 19.4485

Surface and Volume Properties
Accessible surface: 615.663	Positive charged surface: 399.832	Negative charged surface: 215.83	Volume: 318.75
Hydrophobic surface: 441.471	Hydrophilic surface: 174.192

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.