PUBCHEM-ZINC06198600

MMsINC code: MMs03606541

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₅S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccccc1
• InChI: InChI=1/C23H27N3O5S/c1-24(2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(13-11-17)32(30,31)25(3)4/h5-13,20,28H,14-15H2,1-4H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=87.8186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.551 g/mol
• logS: -3.67405
• SlogP: 2.1723
• Reactive groups: 1

Topological Properties

• Globularity: 0.128906
• Sterimol/B1: 2.15949
• Sterimol/B2: 3.40967
• Sterimol/B3: 7.27026
• Sterimol/B4: 10.4337
• Sterimol/L: 17.7653

Surface and Volume Properties

• Accessible surface: 731.886
• Positive charged surface: 493.081
• Negative charged surface: 238.805
• Volume: 425.25
• Hydrophobic surface: 566.741
• Hydrophilic surface: 165.145

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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