ENAMINE-ZINC06637642

MMsINC code: MMs01688236

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₃S
• SMILES: S(CCC(NC(=O)c1ccccc1OC)C(=O)NC1CCCCCC1)C
• InChI: InChI=1/C20H30N2O3S/c1-25-18-12-8-7-11-16(18)19(23)22-17(13-14-26-2)20(24)21-15-9-5-3-4-6-10-15/h7-8,11-12,15,17H,3-6,9-10,13-14H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=96.3418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.537 g/mol
• logS: -4.93397
• SlogP: 3.3857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617454
• Sterimol/B1: 2.23949
• Sterimol/B2: 4.96669
• Sterimol/B3: 5.66967
• Sterimol/B4: 7.51077
• Sterimol/L: 17.7231

Surface and Volume Properties

• Accessible surface: 684.03
• Positive charged surface: 473.799
• Negative charged surface: 210.23
• Volume: 375.875
• Hydrophobic surface: 592.234
• Hydrophilic surface: 91.796

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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