MMsINC Database Search


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MMsINC code: MMs00256563

Type: Neutral
Formula: C₁₄H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(OCCC)=O)cc1

InChI:

InChI=1/C14H16N4O4S/c1-2-10-22-14(19)17-11-4-6-12(7-5-11)23(20,21)18-13-15-8-3-9-16-13/h3-9H,2,10H2,1H3,(H,17,19)(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.96958 kcal/mol

Physical Properties
Molecular Weight: 336.372 g/mol	logS: -3.35921	SlogP: 2.2359	Reactive groups: 0

Topological Properties
Globularity: 0.0428448	Sterimol/B1: 3.52077	Sterimol/B2: 3.79162	Sterimol/B3: 4.47437
Sterimol/B4: 6.06923	Sterimol/L: 17.6018

Surface and Volume Properties
Accessible surface: 574.072	Positive charged surface: 372.908	Negative charged surface: 201.164	Volume: 291.5
Hydrophobic surface: 376.332	Hydrophilic surface: 197.74

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.