MMsINC Database Search


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MMsINC code: MMs02417514

Type: Neutral
Formula: C₁₄H₁₆N₄O₅S

SMILES:

S=C1N=CNc2n(cnc12)C1OC(C)C(OC(=O)C)C1OC(=O)C

InChI:

InChI=1/C14H16N4O5S/c1-6-10(22-7(2)19)11(23-8(3)20)14(21-6)18-5-17-9-12(18)15-4-16-13(9)24/h4-6,10-11,14H,1-3H3,(H,15,16,24)/t6-,10+,11+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6622 kcal/mol

Physical Properties
Molecular Weight: 352.371 g/mol	logS: -3.6339	SlogP: 0.8886	Reactive groups: 0

Topological Properties
Globularity: 0.147032	Sterimol/B1: 2.42815	Sterimol/B2: 3.84016	Sterimol/B3: 4.4594
Sterimol/B4: 7.26383	Sterimol/L: 15.2151

Surface and Volume Properties
Accessible surface: 547.692	Positive charged surface: 331.501	Negative charged surface: 216.191	Volume: 298.5
Hydrophobic surface: 318.21	Hydrophilic surface: 229.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.