PUBCHEM-ZINC05641007

MMsINC code: MMs03332362

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₃S
• SMILES: S(CCC1NC(=O)C(NC(=O)CCCCCNC1=O)Cc1ccccc1)C
• InChI: InChI=1/C20H29N3O3S/c1-27-13-11-16-19(25)21-12-7-3-6-10-18(24)22-17(20(26)23-16)14-15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=149.921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.536 g/mol
• logS: -3.76734
• SlogP: 1.64197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0778461
• Sterimol/B1: 2.36866
• Sterimol/B2: 3.07377
• Sterimol/B3: 3.25116
• Sterimol/B4: 12.906
• Sterimol/L: 15.6415

Surface and Volume Properties

• Accessible surface: 643.641
• Positive charged surface: 446.206
• Negative charged surface: 197.435
• Volume: 379.375
• Hydrophobic surface: 531.478
• Hydrophilic surface: 112.163

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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