NCID-ZINC05665532

MMsINC code: MMs02485882

• 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)=126.449 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: 0.13951
• Sterimol/B1: 2.19519
• Sterimol/B2: 3.55493
• Sterimol/B3: 5.3993
• Sterimol/B4: 7.37338
• Sterimol/L: 17.2124

Surface and Volume Properties

• Accessible surface: 559.145
• Positive charged surface: 365.986
• Negative charged surface: 193.159
• Volume: 301.625
• Hydrophobic surface: 236.906
• Hydrophilic surface: 322.239

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