MMsINC Database Search


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MMsINC code: MMs02406066

Type: Neutral
Formula: C₁₃H₁₈N₄O₄S

SMILES:

S(CCC)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C13H18N4O4S/c1-2-3-22-12-8-11(14-5-15-12)17(6-16-8)13-10(20)9(19)7(4-18)21-13/h5-7,9-10,13,18-20H,2-4H2,1H3/t7-,9+,10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.835 kcal/mol

Physical Properties
Molecular Weight: 326.377 g/mol	logS: -2.79218	SlogP: 0.0354	Reactive groups: 0

Topological Properties
Globularity: 0.0393605	Sterimol/B1: 3.07598	Sterimol/B2: 3.69642	Sterimol/B3: 3.99974
Sterimol/B4: 4.93718	Sterimol/L: 17.3117

Surface and Volume Properties
Accessible surface: 555.326	Positive charged surface: 415.611	Negative charged surface: 139.715	Volume: 283
Hydrophobic surface: 278.714	Hydrophilic surface: 276.612

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.