ENAMINE-ZINC03367662

MMsINC code: MMs01399619

• Type: Neutral
• Formula: C₂₃H₂₂N₄O₇S
• SMILES: S\1\C(=C\c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)\C(=O)N(CC(=O)NC(=O)N)/C/1=C/C(=O)C(C)(C)C
• InChI: InChI=1/C23H22N4O7S/c1-23(2,3)18(28)11-20-26(12-19(29)25-22(24)31)21(30)17(35-20)10-15-8-9-16(34-15)13-4-6-14(7-5-13)27(32)33/h4-11H,12H2,1-3H3,(H3,24,25,29,31)/b17-10-,20-11-

Potential Energy
Epot(MMFF94)=111.905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.516 g/mol
• logS: -7.55682
• SlogP: 3.4226
• Reactive groups: 1

Topological Properties

• Globularity: 0.0506101
• Sterimol/B1: 2.49144
• Sterimol/B2: 3.86667
• Sterimol/B3: 4.40507
• Sterimol/B4: 11.1087
• Sterimol/L: 20.2722

Surface and Volume Properties

• Accessible surface: 773.407
• Positive charged surface: 411.447
• Negative charged surface: 361.96
• Volume: 434.125
• Hydrophobic surface: 405.909
• Hydrophilic surface: 367.498

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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