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MMsINC code: MMs00071185

Type: Neutral
Formula: C₁₃H₁₄N₄O₄S

SMILES:

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

InChI:

InChI=1/C13H14N4O4S/c1-21-9-12(18)16-10-3-5-11(6-4-10)22(19,20)17-13-14-7-2-8-15-13/h2-8H,9H2,1H3,(H,16,18)(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7752 kcal/mol

Physical Properties
Molecular Weight: 322.345 g/mol	logS: -2.89605	SlogP: 0.8623	Reactive groups: 0

Topological Properties
Globularity: 0.0441527	Sterimol/B1: 2.91395	Sterimol/B2: 4.1631	Sterimol/B3: 4.45827
Sterimol/B4: 5.67102	Sterimol/L: 17.4177

Surface and Volume Properties
Accessible surface: 538.741	Positive charged surface: 366.136	Negative charged surface: 172.605	Volume: 275.375
Hydrophobic surface: 366.282	Hydrophilic surface: 172.459

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.