PUBCHEM-ZINC05980734

MMsINC code: MMs03476077

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₃S₂
• SMILES: S1CC(NC12CCN(S(=O)(=O)\C=C/c1ccccc1)CC2)C(=O)NC(CC)C
• InChI: InChI=1/C20H29N3O3S2/c1-3-16(2)21-19(24)18-15-27-20(22-18)10-12-23(13-11-20)28(25,26)14-9-17-7-5-4-6-8-17/h4-9,14,16,18,22H,3,10-13,15H2,1-2H3,(H,21,24)/b14-9-/t16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=80.1511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.602 g/mol
• logS: -4.05981
• SlogP: 2.3989
• Reactive groups: 0

Topological Properties

• Globularity: 0.0788348
• Sterimol/B1: 2.90832
• Sterimol/B2: 4.8302
• Sterimol/B3: 5.19491
• Sterimol/B4: 6.20584
• Sterimol/L: 19.1232

Surface and Volume Properties

• Accessible surface: 690.955
• Positive charged surface: 447.485
• Negative charged surface: 243.47
• Volume: 397.25
• Hydrophobic surface: 543.079
• Hydrophilic surface: 147.876

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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