NANOSIN-ZINC04256381

MMsINC code: MMs02204637

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=85.1282 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: 0.0764196
• Sterimol/B1: 2.47214
• Sterimol/B2: 3.00773
• Sterimol/B3: 6.05268
• Sterimol/B4: 6.20439
• Sterimol/L: 18.9542

Surface and Volume Properties

• Accessible surface: 686.574
• Positive charged surface: 448.102
• Negative charged surface: 238.472
• Volume: 417.75
• Hydrophobic surface: 491.873
• Hydrophilic surface: 194.701

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