ENAMINE-ZINC03185995

MMsINC code: MMs01299410

• Type: Neutral
• Formula: C₂₉H₂₅N₃O₃S₃
• SMILES: s1c2c(nc1-c1c3CCCCc3sc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)C)cccc2
• InChI: InChI=1/C29H25N3O3S3/c1-18-14-16-19(17-15-18)38(34,35)32-22-10-4-2-8-20(22)27(33)31-29-26(21-9-3-6-12-24(21)36-29)28-30-23-11-5-7-13-25(23)37-28/h2,4-5,7-8,10-11,13-17,32H,3,6,9,12H2,1H3,(H,31,33)

Potential Energy
Epot(MMFF94)=124.697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.735 g/mol
• logS: -9.91522
• SlogP: 7.26506
• Reactive groups: 0

Topological Properties

• Globularity: 0.152877
• Sterimol/B1: 2.0547
• Sterimol/B2: 6.16756
• Sterimol/B3: 8.38132
• Sterimol/B4: 8.41789
• Sterimol/L: 16.4482

Surface and Volume Properties

• Accessible surface: 800.305
• Positive charged surface: 441.653
• Negative charged surface: 358.653
• Volume: 493
• Hydrophobic surface: 691.093
• Hydrophilic surface: 109.212

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0