PUBCHEM-ZINC03869383

MMsINC code: MMs03078504

• Type: Neutral
• Formula: C₁₄H₂₀N₆O₅S
• SMILES: S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CCC(N)C(O)=O
• InChI: InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7-,9+,10-,13-/m0/s1

Potential Energy
Epot(MMFF94)=89.5143 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.417 g/mol
• logS: -2.04607
• SlogP: -1.3416
• Reactive groups: 0

Topological Properties

• Globularity: 0.0520653
• Sterimol/B1: 2.13878
• Sterimol/B2: 4.8327
• Sterimol/B3: 5.07184
• Sterimol/B4: 5.53264
• Sterimol/L: 18.5114

Surface and Volume Properties

• Accessible surface: 633.552
• Positive charged surface: 473.486
• Negative charged surface: 160.066
• Volume: 325.625
• Hydrophobic surface: 221.54
• Hydrophilic surface: 412.012

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 1