PUBCHEM-ZINC05493820

MMsINC code: MMs03285888

• Type: Neutral
• Formula: C₂₇H₃₃N₃O₄S
• SMILES: S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CC2CCCCC2(O)CC1)c1ccc(cc1)C
• InChI: InChI=1/C27H33N3O4S/c1-19-9-11-22(12-10-19)35(33,34)29-25(16-20-17-28-24-8-3-2-7-23(20)24)26(31)30-15-14-27(32)13-5-4-6-21(27)18-30/h2-3,7-12,17,21,25,28-29,32H,4-6,13-16,18H2,1H3/t21-,25-,27+/m1/s1

Potential Energy
Epot(MMFF94)=72.8546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.644 g/mol
• logS: -5.3764
• SlogP: 3.51949
• Reactive groups: 0

Topological Properties

• Globularity: 0.161404
• Sterimol/B1: 2.28872
• Sterimol/B2: 3.07769
• Sterimol/B3: 6.06589
• Sterimol/B4: 7.54323
• Sterimol/L: 16.6655

Surface and Volume Properties

• Accessible surface: 679.185
• Positive charged surface: 451.415
• Negative charged surface: 225.161
• Volume: 467.25
• Hydrophobic surface: 525.079
• Hydrophilic surface: 154.106

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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