MMsINC Database Search


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MMsINC code: MMs00887497

Type: Neutral
Formula: C₁₅H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)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)19-14-16-10(2)9-11(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)=-3.47405 kcal/mol

Physical Properties
Molecular Weight: 350.399 g/mol	logS: -3.78422	SlogP: 2.46264	Reactive groups: 0

Topological Properties
Globularity: 0.0606914	Sterimol/B1: 3.27648	Sterimol/B2: 3.31288	Sterimol/B3: 4.72632
Sterimol/B4: 7.34116	Sterimol/L: 17.6896

Surface and Volume Properties
Accessible surface: 589.721	Positive charged surface: 362.847	Negative charged surface: 226.874	Volume: 308.5
Hydrophobic surface: 394.867	Hydrophilic surface: 194.854

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.