MMsINC Database Search


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MMsINC code: MMs00306189

Type: Neutral
Formula: C₁₅H₁₈N₆O₃S

SMILES:

S(CC(=O)NNC(=O)COc1ccccc1C)c1nc(N)cc(n1)N

InChI:

InChI=1/C15H18N6O3S/c1-9-4-2-3-5-10(9)24-7-13(22)20-21-14(23)8-25-15-18-11(16)6-12(17)19-15/h2-6H,7-8H2,1H3,(H,20,22)(H,21,23)(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5887 kcal/mol

Physical Properties
Molecular Weight: 362.414 g/mol	logS: -4.43741	SlogP: 0.26792	Reactive groups: 0

Topological Properties
Globularity: 0.00306559	Sterimol/B1: 2.17936	Sterimol/B2: 2.37711	Sterimol/B3: 2.51214
Sterimol/B4: 6.68956	Sterimol/L: 22.0511

Surface and Volume Properties
Accessible surface: 647.796	Positive charged surface: 406.459	Negative charged surface: 241.337	Volume: 324.125
Hydrophobic surface: 319.963	Hydrophilic surface: 327.833

Pharmacophoric Properties
Hydrogen bond donors: 4	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.