PUBCHEM-ZINC03871961

MMsINC code: MMs03080862

• Type: Neutral
• Formula: C₂₂H₂₇N₉O₇S₂
• SMILES: s1cc(nc1N)/C(=N\OC)/C(=O)NC1C2SCC(Cn3nc(nn3)C)=C(N2C1=O)C(OCOC(=O)C(C)(C)C)=O
• InChI: InChI=1/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13-/t14-,18-/m1/s1

Potential Energy
Epot(MMFF94)=141.225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 593.646 g/mol
• logS: -4.01864
• SlogP: 0.08132
• Reactive groups: 0

Topological Properties

• Globularity: 0.137926
• Sterimol/B1: 2.501
• Sterimol/B2: 4.68806
• Sterimol/B3: 5.85435
• Sterimol/B4: 9.78023
• Sterimol/L: 20.0108

Surface and Volume Properties

• Accessible surface: 833.079
• Positive charged surface: 485.047
• Negative charged surface: 313.107
• Volume: 501.125
• Hydrophobic surface: 495.991
• Hydrophilic surface: 337.088

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0