PUBCHEM-ZINC05651187

MMsINC code: MMs03337464

• 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)=110.132 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: 0.111196
• Sterimol/B1: 2.32542
• Sterimol/B2: 4.21074
• Sterimol/B3: 5.7018
• Sterimol/B4: 6.5455
• Sterimol/L: 16.8043

Surface and Volume Properties

• Accessible surface: 633.869
• Positive charged surface: 441.442
• Negative charged surface: 192.427
• Volume: 374.625
• Hydrophobic surface: 365.217
• Hydrophilic surface: 268.652

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