NCID-ZINC04783560

MMsINC code: MMs02405991

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₄S
• SMILES: S(C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C11H15N5O4S/c1-21-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=56.7999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.338 g/mol
• logS: -2.58582
• SlogP: -1.1626
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595022
• Sterimol/B1: 3.05366
• Sterimol/B2: 3.2622
• Sterimol/B3: 3.80331
• Sterimol/B4: 5.91418
• Sterimol/L: 15.5576

Surface and Volume Properties

• Accessible surface: 523.936
• Positive charged surface: 370.996
• Negative charged surface: 152.94
• Volume: 261
• Hydrophobic surface: 215.835
• Hydrophilic surface: 308.101

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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