MMsINC Database Search


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MMsINC code: MMs00282872

Type: Neutral
Formula: C₁₄H₁₄N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(OCC)=O)cc1

InChI:

InChI=1/C14H14N4O5S/c1-2-23-13(20)12(19)17-10-4-6-11(7-5-10)24(21,22)18-14-15-8-3-9-16-14/h3-9H,2H2,1H3,(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)=30.3936 kcal/mol

Physical Properties
Molecular Weight: 350.355 g/mol	logS: -3.48879	SlogP: 0.779	Reactive groups: 0

Topological Properties
Globularity: 0.03468	Sterimol/B1: 3.00254	Sterimol/B2: 4.13643	Sterimol/B3: 4.94847
Sterimol/B4: 5.16763	Sterimol/L: 18.7716

Surface and Volume Properties
Accessible surface: 575.297	Positive charged surface: 353.967	Negative charged surface: 221.33	Volume: 292.5
Hydrophobic surface: 342.226	Hydrophilic surface: 233.071

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.