NCID-ZINC01570590

MMsINC code: MMs02230896

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₅S
• SMILES: S(CCc1nc2c(nc(nc2N)N)nc1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H21N7O5S/c21-16-15-17(27-20(22)26-16)23-9-11(24-15)7-8-33-12-3-1-10(2-4-12)18(30)25-13(19(31)32)5-6-14(28)29/h1-4,9,13H,5-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=70.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.498 g/mol
• logS: -4.40395
• SlogP: 0.96677
• Reactive groups: 0

Topological Properties

• Globularity: 0.066939
• Sterimol/B1: 2.95028
• Sterimol/B2: 3.41295
• Sterimol/B3: 5.16437
• Sterimol/B4: 10.0031
• Sterimol/L: 19.5935

Surface and Volume Properties

• Accessible surface: 760.741
• Positive charged surface: 473.971
• Negative charged surface: 286.77
• Volume: 402.75
• Hydrophobic surface: 288.339
• Hydrophilic surface: 472.402

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0