NANOSIN-ZINC04256380

MMsINC code: MMs02204635

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₅S
• SMILES: S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NC(C(O)=O)C12CC3CC(C1)CC(C2)C3
• InChI: InChI=1/C23H32N2O5S/c1-3-25(4-2)31(29,30)19-7-5-18(6-8-19)21(26)24-20(22(27)28)23-12-15-9-16(13-23)11-17(10-15)14-23/h5-8,15-17,20H,3-4,9-14H2,1-2H3,(H,24,26)(H,27,28)/t15-,16+,17-,20-,23-/m0/s1

Potential Energy
Epot(MMFF94)=85.7467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.584 g/mol
• logS: -5.81255
• SlogP: 3.1165
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604089
• Sterimol/B1: 2.54505
• Sterimol/B2: 3.72441
• Sterimol/B3: 4.57979
• Sterimol/B4: 7.66645
• Sterimol/L: 18.5268

Surface and Volume Properties

• Accessible surface: 682.606
• Positive charged surface: 446.465
• Negative charged surface: 236.141
• Volume: 414.5
• Hydrophobic surface: 489.706
• Hydrophilic surface: 192.9

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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