ASINEX-ZINC04910392

MMsINC code: MMs00403501

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₄S
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C)CC1)c1ccc(cc1)C(=O)NC1CCCCC1C
• InChI: InChI=1/C21H31N3O4S/c1-15-5-3-4-6-20(15)23-21(26)17-7-9-19(10-8-17)29(27,28)24-13-11-18(12-14-24)22-16(2)25/h7-10,15,18,20H,3-6,11-14H2,1-2H3,(H,22,25)(H,23,26)/t15-,20+/m0/s1

Potential Energy
Epot(MMFF94)=39.6283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.562 g/mol
• logS: -3.84979
• SlogP: 2.2843
• Reactive groups: 0

Topological Properties

• Globularity: 0.060217
• Sterimol/B1: 2.91709
• Sterimol/B2: 3.99092
• Sterimol/B3: 5.28149
• Sterimol/B4: 6.03485
• Sterimol/L: 20.1988

Surface and Volume Properties

• Accessible surface: 698.423
• Positive charged surface: 461.806
• Negative charged surface: 236.617
• Volume: 399.25
• Hydrophobic surface: 545.9
• Hydrophilic surface: 152.523

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1