ENAMINE-ZINC03557818

MMsINC code: MMs01507477

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₄S
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC2CCC(CC2)C)c(cc1)C
• InChI: InChI=1/C19H28N2O4S/c1-14-3-6-16(7-4-14)20-19(22)18-13-17(8-5-15(18)2)26(23,24)21-9-11-25-12-10-21/h5,8,13-14,16H,3-4,6-7,9-12H2,1-2H3,(H,20,22)/t14-,16+

Potential Energy
Epot(MMFF94)=72.4865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.509 g/mol
• logS: -4.19633
• SlogP: 2.32442
• Reactive groups: 0

Topological Properties

• Globularity: 0.103225
• Sterimol/B1: 2.28293
• Sterimol/B2: 3.68439
• Sterimol/B3: 4.59501
• Sterimol/B4: 10.0009
• Sterimol/L: 15.2277

Surface and Volume Properties

• Accessible surface: 625.687
• Positive charged surface: 441.422
• Negative charged surface: 184.265
• Volume: 358.5
• Hydrophobic surface: 519.322
• Hydrophilic surface: 106.365

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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