NCID-ZINC05665529

MMsINC code: MMs02485878

• Type: Neutral
• Formula: C₁₂H₁₈N₄O₅S₂
• SMILES: S=C1NC=Nc2n(cnc12)C(SC)C(O)C(O)C(O)C(O)CO
• InChI: InChI=1/C12H18N4O5S2/c1-23-12(9(21)8(20)7(19)5(18)2-17)16-4-15-6-10(16)13-3-14-11(6)22/h3-5,7-9,12,17-21H,2H2,1H3,(H,13,14,22)/t5-,7-,8-,9-,12+/m1/s1

Potential Energy
Epot(MMFF94)=111.702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.431 g/mol
• logS: -2.16333
• SlogP: -1.7854
• Reactive groups: 0

Topological Properties

• Globularity: 0.111064
• Sterimol/B1: 2.52087
• Sterimol/B2: 2.56988
• Sterimol/B3: 5.14502
• Sterimol/B4: 8.10789
• Sterimol/L: 17.2599

Surface and Volume Properties

• Accessible surface: 559.551
• Positive charged surface: 345.557
• Negative charged surface: 213.994
• Volume: 303.875
• Hydrophobic surface: 216.865
• Hydrophilic surface: 342.686

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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