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MMsINC code: MMs02024459

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S₂

SMILES:

s1cc(nc1-c1cccnc1)CCNS(=O)(=O)CC

InChI:

InChI=1/C12H15N3O2S2/c1-2-19(16,17)14-7-5-11-9-18-12(15-11)10-4-3-6-13-8-10/h3-4,6,8-9,14H,2,5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9875 kcal/mol

Physical Properties
Molecular Weight: 297.403 g/mol	logS: -2.00565	SlogP: 1.68687	Reactive groups: 0

Topological Properties
Globularity: 0.0408858	Sterimol/B1: 2.52607	Sterimol/B2: 2.91124	Sterimol/B3: 3.72516
Sterimol/B4: 7.82769	Sterimol/L: 15.4744

Surface and Volume Properties
Accessible surface: 529.983	Positive charged surface: 323.646	Negative charged surface: 206.338	Volume: 262.625
Hydrophobic surface: 394.366	Hydrophilic surface: 135.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.