PUBCHEM-ZINC04823383

MMsINC code: MMs03175428

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₃S
• SMILES: S(Cc1ccccc1)C1C(O)C(OC1CO)n1c2ncnc(N)c2nc1
• InChI: InChI=1/C17H19N5O3S/c18-15-12-16(20-8-19-15)22(9-21-12)17-13(24)14(11(6-23)25-17)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13+,14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=98.6643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.437 g/mol
• logS: -3.925
• SlogP: 1.323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0577269
• Sterimol/B1: 3.33626
• Sterimol/B2: 3.54737
• Sterimol/B3: 3.9785
• Sterimol/B4: 7.595
• Sterimol/L: 18.9819

Surface and Volume Properties

• Accessible surface: 617.043
• Positive charged surface: 409.503
• Negative charged surface: 207.54
• Volume: 332
• Hydrophobic surface: 337.817
• Hydrophilic surface: 279.226

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