CHEMDIV-ZINC04972012

MMsINC code: MMs00976734

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₃S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)c1c2ncccc2ccc1
• InChI: InChI=1/C22H29N3O3S/c1-16-6-2-3-9-19(16)24-22(26)18-11-14-25(15-12-18)29(27,28)20-10-4-7-17-8-5-13-23-21(17)20/h4-5,7-8,10,13,16,18-19H,2-3,6,9,11-12,14-15H2,1H3,(H,24,26)/t16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=45.0794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.558 g/mol
• logS: -4.04132
• SlogP: 3.3304
• Reactive groups: 0

Topological Properties

• Globularity: 0.141237
• Sterimol/B1: 3.22854
• Sterimol/B2: 4.33499
• Sterimol/B3: 5.3743
• Sterimol/B4: 7.13574
• Sterimol/L: 15.2397

Surface and Volume Properties

• Accessible surface: 654.225
• Positive charged surface: 443.348
• Negative charged surface: 206.173
• Volume: 392
• Hydrophobic surface: 546.906
• Hydrophilic surface: 107.319

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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