NCID-ZINC05545832

MMsINC code: MMs02473839

• Type: Neutral
• Formula: C₁₁H₁₈N₄O₆S
• SMILES: S(C)C=1NC(=O)C(N)=C(N=1)NC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1/C11H18N4O6S/c1-22-11-14-8(4(12)9(20)15-11)13-10-7(19)6(18)5(17)3(2-16)21-10/h3,5-7,10,16-19H,2,12H2,1H3,(H2,13,14,15,20)/t3-,5+,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=80.0359 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.353 g/mol
• logS: -0.9551
• SlogP: -3.6475
• Reactive groups: 0

Topological Properties

• Globularity: 0.219773
• Sterimol/B1: 2.50296
• Sterimol/B2: 2.95125
• Sterimol/B3: 5.93903
• Sterimol/B4: 7.83268
• Sterimol/L: 12.7795

Surface and Volume Properties

• Accessible surface: 527.434
• Positive charged surface: 361.608
• Negative charged surface: 165.826
• Volume: 274.5
• Hydrophobic surface: 171.725
• Hydrophilic surface: 355.709

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0