PUBCHEM-ZINC05819756

MMsINC code: MMs03398860

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₄S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C\C=C\CCCC
• InChI: InChI=1/C16H24N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h7-8,11-12,14H,4-6,9H2,1-3H3,(H,17,19)(H,21,22)/b8-7+/t11-,12+,14-/m1/s1

Potential Energy
Epot(MMFF94)=108.684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.444 g/mol
• logS: -4.2179
• SlogP: 1.7546
• Reactive groups: 0

Topological Properties

• Globularity: 0.0629032
• Sterimol/B1: 2.73787
• Sterimol/B2: 3.8057
• Sterimol/B3: 4.28682
• Sterimol/B4: 5.85995
• Sterimol/L: 18.4129

Surface and Volume Properties

• Accessible surface: 616.013
• Positive charged surface: 368.617
• Negative charged surface: 213.651
• Volume: 323.125
• Hydrophobic surface: 349.199
• Hydrophilic surface: 266.814

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1