ENAMINE-ZINC06637646

MMsINC code: MMs01688237

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=96.2082 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: 0.0743691
• Sterimol/B1: 2.13351
• Sterimol/B2: 5.50363
• Sterimol/B3: 5.59524
• Sterimol/B4: 7.04683
• Sterimol/L: 17.7222

Surface and Volume Properties

• Accessible surface: 685.852
• Positive charged surface: 476.633
• Negative charged surface: 209.219
• Volume: 374
• Hydrophobic surface: 591.684
• Hydrophilic surface: 94.168

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