PUBCHEM-ZINC05112965

MMsINC code: MMs03201386

• Type: Neutral
• Formula: C₁₂H₁₇Cl₂N₃O₆S
• SMILES: Cl\C(\SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C\Cl
• InChI: InChI=1/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3+/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=71.1302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.255 g/mol
• logS: -2.61893
• SlogP: 0.0916
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371576
• Sterimol/B1: 2.64474
• Sterimol/B2: 3.4107
• Sterimol/B3: 3.97681
• Sterimol/B4: 9.07212
• Sterimol/L: 17.9257

Surface and Volume Properties

• Accessible surface: 637.468
• Positive charged surface: 329.09
• Negative charged surface: 308.378
• Volume: 320.5
• Hydrophobic surface: 291.522
• Hydrophilic surface: 345.946

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