MMsINC Database Search


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MMsINC code: MMs01009588

Type: Neutral
Formula: C₁₃H₁₇N₅O₃S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(-n2nnnc2)cc1

InChI:

InChI=1/C13H17N5O3S/c1-10-7-17(8-11(2)21-10)22(19,20)13-5-3-12(4-6-13)18-9-14-15-16-18/h3-6,9-11H,7-8H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1404 kcal/mol

Physical Properties
Molecular Weight: 323.377 g/mol	logS: -1.91279	SlogP: 0.4602	Reactive groups: 0

Topological Properties
Globularity: 0.196604	Sterimol/B1: 2.4867	Sterimol/B2: 3.36537	Sterimol/B3: 5.40475
Sterimol/B4: 6.7527	Sterimol/L: 14.0843

Surface and Volume Properties
Accessible surface: 497.853	Positive charged surface: 273.061	Negative charged surface: 191.177	Volume: 280.875
Hydrophobic surface: 349.015	Hydrophilic surface: 148.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.