NCID-ZINC05081283

MMsINC code: MMs02437624

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₄S
• SMILES: S=C1N=CNc2n(cnc12)C1OC(C)C(O)C(O)C1O
• InChI: InChI=1/C11H14N4O4S/c1-4-6(16)7(17)8(18)11(19-4)15-3-14-5-9(15)12-2-13-10(5)20/h2-4,6-8,11,16-18H,1H3,(H,12,13,20)/t4-,6+,7-,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=100.439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.323 g/mol
• logS: -2.19522
• SlogP: -0.8921
• Reactive groups: 0

Topological Properties

• Globularity: 0.181718
• Sterimol/B1: 2.45148
• Sterimol/B2: 3.81408
• Sterimol/B3: 4.81875
• Sterimol/B4: 6.11964
• Sterimol/L: 14.6311

Surface and Volume Properties

• Accessible surface: 479.534
• Positive charged surface: 309.145
• Negative charged surface: 170.389
• Volume: 247.5
• Hydrophobic surface: 175.106
• Hydrophilic surface: 304.428

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1