NCID-ZINC05478981

MMsINC code: MMs02465017

• Type: Neutral
• Formula: C₁₉H₂₄Cl₂N₂O₆S₂
• SMILES: Clc1cc(ccc1Cl)C(SCC(N)C(O)=O)C(C(=O)CCSCC(N)C(O)=O)C(=O)C
• InChI: InChI=1/C19H24Cl2N2O6S2/c1-9(24)16(15(25)4-5-30-7-13(22)18(26)27)17(31-8-14(23)19(28)29)10-2-3-11(20)12(21)6-10/h2-3,6,13-14,16-17H,4-5,7-8,22-23H2,1H3,(H,26,27)(H,28,29)/t13-,14-,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=93.2707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.447 g/mol
• logS: -4.49364
• SlogP: 2.5846
• Reactive groups: 1

Topological Properties

• Globularity: 0.0621471
• Sterimol/B1: 2.38445
• Sterimol/B2: 4.41825
• Sterimol/B3: 5.02355
• Sterimol/B4: 11.14
• Sterimol/L: 20.1008

Surface and Volume Properties

• Accessible surface: 773.819
• Positive charged surface: 410.486
• Negative charged surface: 363.334
• Volume: 430.375
• Hydrophobic surface: 405.21
• Hydrophilic surface: 368.609

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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