MMsINC Database Search


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MMsINC code: MMs02434813

Type: Neutral
Formula: C₁₃H₁₇N₅O₃S

SMILES:

S(CC=C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1)N

InChI:

InChI=1/C13H17N5O3S/c1-2-3-22-12-10-11(16-13(14)17-12)18(6-15-10)9-4-7(20)8(5-19)21-9/h2,6-9,19-20H,1,3-5H2,(H2,14,16,17)/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.117 kcal/mol

Physical Properties
Molecular Weight: 323.377 g/mol	logS: -3.48636	SlogP: 0.4228	Reactive groups: 0

Topological Properties
Globularity: 0.0516873	Sterimol/B1: 2.82155	Sterimol/B2: 3.07918	Sterimol/B3: 3.90439
Sterimol/B4: 6.3632	Sterimol/L: 17.5932

Surface and Volume Properties
Accessible surface: 568.859	Positive charged surface: 402.577	Negative charged surface: 166.283	Volume: 287
Hydrophobic surface: 248.322	Hydrophilic surface: 320.537

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.