AURORAFEINCHEMIE-ZINC03956841

MMsINC code: MMs00458577

• Type: Neutral
• Formula: C₂₀H₂₅N₇O₆S
• SMILES: S(=O)(=O)(NC(=O)Nc1nc(nc(ON=C2CCCCC2)n1)N(C)C)c1ccccc1C(OC)=O
• InChI: InChI=1/C20H25N7O6S/c1-27(2)18-21-17(23-20(24-18)33-25-13-9-5-4-6-10-13)22-19(29)26-34(30,31)15-12-8-7-11-14(15)16(28)32-3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H2,21,22,23,24,26,29)

Potential Energy
Epot(MMFF94)=-25.5253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.529 g/mol
• logS: -5.98315
• SlogP: 1.9335
• Reactive groups: 0

Topological Properties

• Globularity: 0.0808966
• Sterimol/B1: 2.42487
• Sterimol/B2: 4.28483
• Sterimol/B3: 4.64762
• Sterimol/B4: 11.9338
• Sterimol/L: 18.9283

Surface and Volume Properties

• Accessible surface: 802.71
• Positive charged surface: 592.031
• Negative charged surface: 210.679
• Volume: 422.375
• Hydrophobic surface: 607.889
• Hydrophilic surface: 194.821

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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