NANOSIN-ZINC04508738

MMsINC code: MMs02207650

• Type: Neutral
• Formula: C₂₅H₂₃N₃O₇S
• SMILES: S1(=O)(=O)CC(NC(=O)/C(/NC(=O)c2ccc(cc2)C)=C\c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1/C25H23N3O7S/c1-16-2-4-18(5-3-16)24(29)27-22(25(30)26-19-12-13-36(33,34)15-19)14-21-10-11-23(35-21)17-6-8-20(9-7-17)28(31)32/h2-11,14,19H,12-13,15H2,1H3,(H,26,30)(H,27,29)/b22-14-/t19-/m0/s1

Potential Energy
Epot(MMFF94)=134.818 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.539 g/mol
• logS: -7.91553
• SlogP: 3.23742
• Reactive groups: 0

Topological Properties

• Globularity: 0.0416557
• Sterimol/B1: 2.31413
• Sterimol/B2: 3.96653
• Sterimol/B3: 3.99018
• Sterimol/B4: 12.1354
• Sterimol/L: 20.3175

Surface and Volume Properties

• Accessible surface: 751.74
• Positive charged surface: 357.242
• Negative charged surface: 394.499
• Volume: 444.875
• Hydrophobic surface: 530.933
• Hydrophilic surface: 220.807

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0