PUBCHEM-ZINC06031890

MMsINC code: MMs03504545

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₄S
• SMILES: S(C=1C(C2N(C(=O)C2C(O)C)C=1C(O)=O)C)C1CC(NC1)C1CCN(CC1)C
• InChI: InChI=1/C20H31N3O4S/c1-10-16-15(11(2)24)19(25)23(16)17(20(26)27)18(10)28-13-8-14(21-9-13)12-4-6-22(3)7-5-12/h10-16,21,24H,4-9H2,1-3H3,(H,26,27)/t10-,11-,13-,14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=139.245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.551 g/mol
• logS: -2.18843
• SlogP: 0.9456
• Reactive groups: 0

Topological Properties

• Globularity: 0.0716978
• Sterimol/B1: 1.969
• Sterimol/B2: 4.3131
• Sterimol/B3: 6.16256
• Sterimol/B4: 6.82557
• Sterimol/L: 19.2816

Surface and Volume Properties

• Accessible surface: 671.417
• Positive charged surface: 490.707
• Negative charged surface: 162.18
• Volume: 388.875
• Hydrophobic surface: 428.544
• Hydrophilic surface: 242.873

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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