CHEMDIV-ZINC04758045

MMsINC code: MMs00947574

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₅S₃
• SMILES: s1cccc1S(=O)(=O)NCCCC(=O)NCCc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C16H21N3O5S3/c17-26(21,22)14-7-5-13(6-8-14)9-11-18-15(20)3-1-10-19-27(23,24)16-4-2-12-25-16/h2,4-8,12,19H,1,3,9-11H2,(H,18,20)(H2,17,21,22)

Potential Energy
Epot(MMFF94)=9.83451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.558 g/mol
• logS: -3.50011
• SlogP: 0.81287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0290265
• Sterimol/B1: 2.82565
• Sterimol/B2: 3.50379
• Sterimol/B3: 4.26583
• Sterimol/B4: 5.9418
• Sterimol/L: 22.6032

Surface and Volume Properties

• Accessible surface: 701.111
• Positive charged surface: 368.727
• Negative charged surface: 332.385
• Volume: 362
• Hydrophobic surface: 435.195
• Hydrophilic surface: 265.916

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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