MMsINC Database Search


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MMsINC code: MMs02417515

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6421 kcal/mol

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

Topological Properties
Globularity: 0.380622	Sterimol/B1: 2.4628	Sterimol/B2: 4.15166	Sterimol/B3: 6.84629
Sterimol/B4: 7.30022	Sterimol/L: 12.3474

Surface and Volume Properties
Accessible surface: 538.589	Positive charged surface: 306.178	Negative charged surface: 232.411	Volume: 301
Hydrophobic surface: 298.948	Hydrophilic surface: 239.641

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.