MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03006938

Type: Neutral
Formula: C₁₃H₁₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C13H14N4O4S/c1-9-7-8-14-12(15-9)17-22(19,20)11-5-3-10(4-6-11)16-13(18)21-2/h3-8H,1-2H3,(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)=-2.62325 kcal/mol

Physical Properties
Molecular Weight: 322.345 g/mol	logS: -3.14362	SlogP: 1.76412	Reactive groups: 0

Topological Properties
Globularity: 0.0946477	Sterimol/B1: 2.49665	Sterimol/B2: 2.53187	Sterimol/B3: 5.62743
Sterimol/B4: 7.47671	Sterimol/L: 16.7574

Surface and Volume Properties
Accessible surface: 541.108	Positive charged surface: 348.097	Negative charged surface: 193.011	Volume: 273.5
Hydrophobic surface: 368.698	Hydrophilic surface: 172.41

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.