NCID-ZINC05386045

MMsINC code: MMs02457550

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₆S
• SMILES: S=C1N2C3=C(N=C(NC3=O)N)NCC2CN1c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H21N7O6S/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=150.015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.497 g/mol
• logS: -4.63643
• SlogP: -1.2733
• Reactive groups: 0

Topological Properties

• Globularity: 0.0499933
• Sterimol/B1: 2.52855
• Sterimol/B2: 3.76251
• Sterimol/B3: 5.70948
• Sterimol/B4: 6.43052
• Sterimol/L: 20.7713

Surface and Volume Properties

• Accessible surface: 726.335
• Positive charged surface: 475.076
• Negative charged surface: 251.258
• Volume: 405.75
• Hydrophobic surface: 272.604
• Hydrophilic surface: 453.731

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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