PUBCHEM-ZINC05112927

MMsINC code: MMs03201353

• Type: Neutral
• Formula: C₁₁H₁₈ClN₃O₆S
• SMILES: ClCSCC(NC(=O)C(N)CCC(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C11H18ClN3O6S/c12-5-22-4-7(11(21)14-3-9(18)19)15-10(20)6(13)1-2-8(16)17/h6-7H,1-5,13H2,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=60.5466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.799 g/mol
• logS: -1.16507
• SlogP: -1.2064
• Reactive groups: 1

Topological Properties

• Globularity: 0.0415608
• Sterimol/B1: 2.88343
• Sterimol/B2: 3.2154
• Sterimol/B3: 4.33815
• Sterimol/B4: 7.35267
• Sterimol/L: 16.7213

Surface and Volume Properties

• Accessible surface: 593.743
• Positive charged surface: 356.698
• Negative charged surface: 237.045
• Volume: 293.625
• Hydrophobic surface: 180.109
• Hydrophilic surface: 413.634

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0