MMsINC Database Search


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MMsINC code: MMs00864480

Type: Neutral
Formula: C₁₅H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C15H18N4O4S/c1-4-23-15(20)18-12-5-7-13(8-6-12)24(21,22)19-14-9-10(2)16-11(3)17-14/h5-9H,4H2,1-3H3,(H,18,20)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.58725 kcal/mol

Physical Properties
Molecular Weight: 350.399 g/mol	logS: -3.17264	SlogP: 2.46264	Reactive groups: 0

Topological Properties
Globularity: 0.0830157	Sterimol/B1: 3.47915	Sterimol/B2: 3.48851	Sterimol/B3: 4.93518
Sterimol/B4: 7.18009	Sterimol/L: 17.3545

Surface and Volume Properties
Accessible surface: 597.531	Positive charged surface: 366.858	Negative charged surface: 230.673	Volume: 308.75
Hydrophobic surface: 402.739	Hydrophilic surface: 194.792

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.