NCID-ZINC05606522

MMsINC code: MMs02479778

• Type: Neutral
• Formula: C₃₀H₃₄N₆O₆S
• SMILES: S(C)c1nc(N(C)C)c2ncn(c2n1)C(=O)C(OC(=O)c1ccccc1)C(N(C)C)C(OC(=O)c1ccccc1)C(O)C
• InChI: InChI=1/C30H34N6O6S/c1-18(37)23(41-28(39)19-13-9-7-10-14-19)22(34(2)3)24(42-29(40)20-15-11-8-12-16-20)27(38)36-17-31-21-25(35(4)5)32-30(43-6)33-26(21)36/h7-18,22-24,37H,1-6H3/t18-,22-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=284.814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.704 g/mol
• logS: -7.98977
• SlogP: 3.0166
• Reactive groups: 0

Topological Properties

• Globularity: 0.263333
• Sterimol/B1: 2.35598
• Sterimol/B2: 4.2571
• Sterimol/B3: 9.15446
• Sterimol/B4: 9.20756
• Sterimol/L: 17.9212

Surface and Volume Properties

• Accessible surface: 896.158
• Positive charged surface: 584.886
• Negative charged surface: 311.272
• Volume: 557.5
• Hydrophobic surface: 719.304
• Hydrophilic surface: 176.854

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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