PUBCHEM-ZINC06088323

MMsINC code: MMs03534274

• Type: Ionized
• Formula: C₂₄H₂₅N₄O₅S-
• SMILES: S(=O)([O-])(=[NH])c1ccc(N2C3=C(C(C(C(OC)=O)=C2N)c2cccnc2)C(=O)CC(C3)(C)C)cc1
• InChI: InChI=1/C24H26N4O5S/c1-24(2)11-17-20(18(29)12-24)19(14-5-4-10-27-13-14)21(23(30)33-3)22(25)28(17)15-6-8-16(9-7-15)34(26,31)32/h4-10,13,19H,11-12H2,1-3H3,(H4,25,26,30,31,32)/p-1/t19-/m1/s1

Potential Energy
Epot(MMFF94)=81.1363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.553 g/mol
• logS: -4.95157
• SlogP: 2.6435
• Reactive groups: 1

Topological Properties

• Globularity: 0.176337
• Sterimol/B1: 2.49463
• Sterimol/B2: 3.03993
• Sterimol/B3: 6.19946
• Sterimol/B4: 9.91759
• Sterimol/L: 16.5325

Surface and Volume Properties

• Accessible surface: 698.003
• Positive charged surface: 430.314
• Negative charged surface: 267.69
• Volume: 434.75
• Hydrophobic surface: 451.046
• Hydrophilic surface: 246.957

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 3
• 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: 0