PUBCHEM-ZINC04217325

MMsINC code: MMs03102407

• Type: Neutral
• Formula: C₁₇H₃₁ClN₂O₅S
• SMILES: ClC(C(NC(=O)C1NCCC(C1)CC)C1OC(SC)C(O)C(O)C1O)C
• InChI: InChI=1/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11-,12-,13+,14+,15+,17+/m0/s1

Potential Energy
Epot(MMFF94)=111.211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.963 g/mol
• logS: -2.9636
• SlogP: 0.4672
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801917
• Sterimol/B1: 3.09678
• Sterimol/B2: 3.2044
• Sterimol/B3: 4.4053
• Sterimol/B4: 8.41317
• Sterimol/L: 16.3775

Surface and Volume Properties

• Accessible surface: 633.024
• Positive charged surface: 438.438
• Negative charged surface: 194.586
• Volume: 374.125
• Hydrophobic surface: 374.918
• Hydrophilic surface: 258.106

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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