MMsINC Database Search


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MMsINC code: MMs03849539

Type: Neutral
Formula: C₁₃H₁₇N₃O₅S

SMILES:

S(=O)(=O)(NCCN1CCNC1=O)c1ccccc1C(OC)=O

InChI:

InChI=1/C13H17N3O5S/c1-21-12(17)10-4-2-3-5-11(10)22(19,20)15-7-9-16-8-6-14-13(16)18/h2-5,15H,6-9H2,1H3,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.724 kcal/mol

Physical Properties
Molecular Weight: 327.361 g/mol	logS: -1.66123	SlogP: -0.2233	Reactive groups: 0

Topological Properties
Globularity: 0.171927	Sterimol/B1: 1.969	Sterimol/B2: 3.39146	Sterimol/B3: 5.31151
Sterimol/B4: 8.90699	Sterimol/L: 13.6497

Surface and Volume Properties
Accessible surface: 546.166	Positive charged surface: 381.383	Negative charged surface: 164.783	Volume: 279.125
Hydrophobic surface: 382.279	Hydrophilic surface: 163.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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.