PUBCHEM-ZINC06031761

MMsINC code: MMs03504377

• 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)=174.573 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: 0.0570241
• Sterimol/B1: 2.40501
• Sterimol/B2: 3.97132
• Sterimol/B3: 4.07796
• Sterimol/B4: 7.46233
• Sterimol/L: 18.8259

Surface and Volume Properties

• Accessible surface: 640.949
• Positive charged surface: 458.059
• Negative charged surface: 146.753
• Volume: 386.25
• Hydrophobic surface: 420.803
• Hydrophilic surface: 220.146

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