NANOSIN-ZINC03897567

MMsINC code: MMs02203384

• Type: Neutral
• Formula: C₁₉H₂₅NO₄S
• SMILES: S(=O)(=O)(NC(C(O)=O)C12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C
• InChI: InChI=1/C19H25NO4S/c1-12-2-4-16(5-3-12)25(23,24)20-17(18(21)22)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,17,20H,6-11H2,1H3,(H,21,22)/t13-,14+,15-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=59.559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.478 g/mol
• logS: -5.41034
• SlogP: 2.94292
• Reactive groups: 0

Topological Properties

• Globularity: 0.204123
• Sterimol/B1: 2.82449
• Sterimol/B2: 3.00854
• Sterimol/B3: 5.09585
• Sterimol/B4: 7.41968
• Sterimol/L: 14.0329

Surface and Volume Properties

• Accessible surface: 555.177
• Positive charged surface: 355.474
• Negative charged surface: 199.703
• Volume: 331.5
• Hydrophobic surface: 417.118
• Hydrophilic surface: 138.059

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1