AURORAFEINCHEMIE-ZINC05069105

MMsINC code: MMs00472185

• Type: Neutral
• Formula: C₁₉H₂₅N₅O₃S
• SMILES: S(CCC(NC(OC(C)(C)C)=O)C(=O)N\N=C\c1cc2nccnc2cc1)C
• InChI: InChI=1/C19H25N5O3S/c1-19(2,3)27-18(26)23-15(7-10-28-4)17(25)24-22-12-13-5-6-14-16(11-13)21-9-8-20-14/h5-6,8-9,11-12,15H,7,10H2,1-4H3,(H,23,26)(H,24,25)/b22-12+/t15-/m0/s1

Potential Energy
Epot(MMFF94)=112.414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.507 g/mol
• logS: -3.49412
• SlogP: 2.7263
• Reactive groups: 0

Topological Properties

• Globularity: 0.0247624
• Sterimol/B1: 1.99637
• Sterimol/B2: 3.13177
• Sterimol/B3: 4.73929
• Sterimol/B4: 8.77738
• Sterimol/L: 21.2656

Surface and Volume Properties

• Accessible surface: 707.706
• Positive charged surface: 468.839
• Negative charged surface: 238.867
• Volume: 383.25
• Hydrophobic surface: 465.986
• Hydrophilic surface: 241.72

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1