PUBCHEM-ZINC01129387

MMsINC code: MMs02776037

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
• InChI: InChI=1/C21H26N2O3S/c1-2-20(17-9-5-3-6-10-17)21(24)22-18-11-13-19(14-12-18)27(25,26)23-15-7-4-8-16-23/h3,5-6,9-14,20H,2,4,7-8,15-16H2,1H3,(H,22,24)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=70.6519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.516 g/mol
• logS: -4.80104
• SlogP: 3.9935
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492154
• Sterimol/B1: 2.43098
• Sterimol/B2: 3.03222
• Sterimol/B3: 5.04286
• Sterimol/B4: 7.10011
• Sterimol/L: 18.6855

Surface and Volume Properties

• Accessible surface: 659.724
• Positive charged surface: 417.494
• Negative charged surface: 242.23
• Volume: 369.25
• Hydrophobic surface: 556.487
• Hydrophilic surface: 103.237

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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