MMsINC Database Search


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MMsINC code: MMs02173575

Type: Neutral
Formula: C₁₆H₂₃N₅O₃S

SMILES:

S(=O)(=O)(NCc1c(n(nc1C)C)C)c1ccc(nc1)N1CCOCC1

InChI:

InChI=1/C16H23N5O3S/c1-12-15(13(2)20(3)19-12)11-18-25(22,23)14-4-5-16(17-10-14)21-6-8-24-9-7-21/h4-5,10,18H,6-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1262 kcal/mol

Physical Properties
Molecular Weight: 365.458 g/mol	logS: -1.2196	SlogP: 1.37264	Reactive groups: 0

Topological Properties
Globularity: 0.0782383	Sterimol/B1: 2.23936	Sterimol/B2: 2.61599	Sterimol/B3: 5.41856
Sterimol/B4: 7.36239	Sterimol/L: 18.1542

Surface and Volume Properties
Accessible surface: 618.201	Positive charged surface: 446.461	Negative charged surface: 171.74	Volume: 333.5
Hydrophobic surface: 478.333	Hydrophilic surface: 139.868

Pharmacophoric Properties
Hydrogen bond donors: 1	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.