ENAMINE-ZINC04996990

MMsINC code: MMs01573710

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅S
• SMILES: S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C18H26N2O5S/c1-12-6-4-9-16(13(12)2)20-17(21)11-25-18(22)14-7-5-8-15(10-14)26(23,24)19-3/h5,7-8,10,12-13,16,19H,4,6,9,11H2,1-3H3,(H,20,21)/t12-,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=41.547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.481 g/mol
• logS: -3.96529
• SlogP: 1.6924
• Reactive groups: 0

Topological Properties

• Globularity: 0.0495243
• Sterimol/B1: 2.93224
• Sterimol/B2: 3.21889
• Sterimol/B3: 4.87197
• Sterimol/B4: 5.4082
• Sterimol/L: 19.9517

Surface and Volume Properties

• Accessible surface: 654.691
• Positive charged surface: 431.862
• Negative charged surface: 222.83
• Volume: 354.625
• Hydrophobic surface: 450.846
• Hydrophilic surface: 203.845

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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