NCID-ZINC05699629

MMsINC code: MMs02486303

• Type: Neutral
• Formula: C₁₂H₁₇N₅O₄S
• SMILES: S(CC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)CC
• InChI: InChI=1/C12H17N5O4S/c1-2-22-3-5-7(18)8(19)11(21-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h4-5,7-8,11,18-19H,2-3H2,1H3,(H3,13,15,16,20)/t5-,7+,8+,11-/m1/s1

Potential Energy
Epot(MMFF94)=64.0107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.365 g/mol
• logS: -2.18729
• SlogP: -0.9595
• Reactive groups: 0

Topological Properties

• Globularity: 0.0787795
• Sterimol/B1: 2.63256
• Sterimol/B2: 2.9073
• Sterimol/B3: 4.13879
• Sterimol/B4: 6.37581
• Sterimol/L: 16.8156

Surface and Volume Properties

• Accessible surface: 550.884
• Positive charged surface: 396.31
• Negative charged surface: 154.574
• Volume: 281.625
• Hydrophobic surface: 243.717
• Hydrophilic surface: 307.167

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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