MMsINC Database Search


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MMsINC code: MMs02501854

Type: Neutral
Formula: C₁₃H₁₈N₄O₆S

SMILES:

S(C)C1=Nc2n(cnc2C(=O)N1C)C1OC(CO)C(O)C(O)C1O

InChI:

InChI=1/C13H18N4O6S/c1-16-11(22)6-10(15-13(16)24-2)17(4-14-6)12-9(21)8(20)7(19)5(3-18)23-12/h4-5,7-9,12,18-21H,3H2,1-2H3/t5-,7+,8+,9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.175 kcal/mol

Physical Properties
Molecular Weight: 358.375 g/mol	logS: -1.45776	SlogP: -1.6129	Reactive groups: 0

Topological Properties
Globularity: 0.118083	Sterimol/B1: 3.42868	Sterimol/B2: 3.94127	Sterimol/B3: 4.11331
Sterimol/B4: 5.8703	Sterimol/L: 14.4486

Surface and Volume Properties
Accessible surface: 548.735	Positive charged surface: 395.857	Negative charged surface: 152.878	Volume: 297.25
Hydrophobic surface: 291.825	Hydrophilic surface: 256.91

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.