MMsINC Database Search


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MMsINC code: MMs00879249

Type: Neutral
Formula: C₁₇H₂₂N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)CCCCC)cc1

InChI:

InChI=1/C17H22N4O4S/c1-3-4-5-6-16(22)20-13-7-9-14(10-8-13)26(23,24)21-15-11-17(25-2)19-12-18-15/h7-12H,3-6H2,1-2H3,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8728 kcal/mol

Physical Properties
Molecular Weight: 378.453 g/mol	logS: -4.57936	SlogP: 2.8048	Reactive groups: 0

Topological Properties
Globularity: 0.0362436	Sterimol/B1: 3.05543	Sterimol/B2: 4.0833	Sterimol/B3: 4.19235
Sterimol/B4: 6.76379	Sterimol/L: 21.2444

Surface and Volume Properties
Accessible surface: 658.69	Positive charged surface: 460.415	Negative charged surface: 198.275	Volume: 344.5
Hydrophobic surface: 447.98	Hydrophilic surface: 210.71

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.