MMsINC Database Search


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MMsINC code: MMs03659858

Type: Neutral
Formula: C₁₆H₁₉N₅O₂S₂

SMILES:

S(Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC)c1ncccn1

InChI:

InChI=1/C16H19N5O2S2/c1-4-21-14-7-6-12(25(22,23)20(2)3)10-13(14)19-15(21)11-24-16-17-8-5-9-18-16/h5-10H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3378 kcal/mol

Physical Properties
Molecular Weight: 377.493 g/mol	logS: -4.06508	SlogP: 2.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0454866	Sterimol/B1: 2.36423	Sterimol/B2: 3.69933	Sterimol/B3: 3.86671
Sterimol/B4: 7.42982	Sterimol/L: 18.8052

Surface and Volume Properties
Accessible surface: 620.253	Positive charged surface: 427.86	Negative charged surface: 192.393	Volume: 339.5
Hydrophobic surface: 456.667	Hydrophilic surface: 163.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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.