COMGENEX-ZINC06834505

MMsINC code: MMs01213578

• Type: Neutral
• Formula: C₂₁H₃₀FN₃O₂S
• SMILES: S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(=O)NCCN(C)C
• InChI: InChI=1/C21H30FN3O2S/c1-24(2)12-11-23-19(26)18-14-28-21(15-7-4-3-5-8-15)25(18)20(27)16-9-6-10-17(22)13-16/h6,9-10,13,15,18,21H,3-5,7-8,11-12,14H2,1-2H3,(H,23,26)/t18-,21+/m0/s1

Potential Energy
Epot(MMFF94)=122.149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.554 g/mol
• logS: -4.98628
• SlogP: 2.9675
• Reactive groups: 0

Topological Properties

• Globularity: 0.0993647
• Sterimol/B1: 3.30866
• Sterimol/B2: 4.54764
• Sterimol/B3: 5.28174
• Sterimol/B4: 5.98336
• Sterimol/L: 17.4973

Surface and Volume Properties

• Accessible surface: 647.967
• Positive charged surface: 471.588
• Negative charged surface: 176.379
• Volume: 391
• Hydrophobic surface: 562.727
• Hydrophilic surface: 85.24

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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