ASINEX-ZINC01379489

MMsINC code: MMs00252110

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₅S₂
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCCc1ccccc1)c1ccc(S(=O)(=O)N(C)C)cc1
• InChI: InChI=1/C21H27N3O5S2/c1-23(2)30(26,27)18-10-12-19(13-11-18)31(28,29)24-16-6-9-20(24)21(25)22-15-14-17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3,(H,22,25)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=71.1272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.595 g/mol
• logS: -3.76632
• SlogP: 1.44887
• Reactive groups: 0

Topological Properties

• Globularity: 0.0515248
• Sterimol/B1: 2.40403
• Sterimol/B2: 3.79056
• Sterimol/B3: 4.97537
• Sterimol/B4: 11.1264
• Sterimol/L: 19.8044

Surface and Volume Properties

• Accessible surface: 737.079
• Positive charged surface: 471.423
• Negative charged surface: 265.656
• Volume: 415.25
• Hydrophobic surface: 608.064
• Hydrophilic surface: 129.015

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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