PUBCHEM-ZINC04809091

MMsINC code: MMs03173815

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₃S
• SMILES: SC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1
• InChI: InChI=1/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(19)4(1-16)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=77.4622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.312 g/mol
• logS: -2.15368
• SlogP: -0.947
• Reactive groups: 1

Topological Properties

• Globularity: 0.0802473
• Sterimol/B1: 2.43267
• Sterimol/B2: 2.86425
• Sterimol/B3: 5.10383
• Sterimol/B4: 5.32369
• Sterimol/L: 13.7622

Surface and Volume Properties

• Accessible surface: 468.517
• Positive charged surface: 340.657
• Negative charged surface: 127.859
• Volume: 234.375
• Hydrophobic surface: 167.832
• Hydrophilic surface: 300.685

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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