MMsINC Database Search


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MMsINC code: MMs02367178

Type: Neutral
Formula: C₁₂H₁₆N₄O₂S

SMILES:

S=C1N=CNc2n(cnc12)CCCCCCC(O)=O

InChI:

InChI=1/C12H16N4O2S/c17-9(18)5-3-1-2-4-6-16-8-15-10-11(16)13-7-14-12(10)19/h7-8H,1-6H2,(H,17,18)(H,13,14,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4239 kcal/mol

Physical Properties
Molecular Weight: 280.352 g/mol	logS: -3.30171	SlogP: 2.3139	Reactive groups: 0

Topological Properties
Globularity: 0.0473688	Sterimol/B1: 2.51978	Sterimol/B2: 3.02023	Sterimol/B3: 4.18671
Sterimol/B4: 6.76776	Sterimol/L: 18.6264

Surface and Volume Properties
Accessible surface: 525.558	Positive charged surface: 345.97	Negative charged surface: 179.588	Volume: 257.75
Hydrophobic surface: 269.272	Hydrophilic surface: 256.286

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02367179
NCID-ZINC01760850