PUBCHEM-ZINC03894657

MMsINC code: MMs03083617

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N1Cc2c(CC1C(=O)NC1CCCC(C)C1C)cccc2)C
• InChI: InChI=1/C19H28N2O3S/c1-13-7-6-10-17(14(13)2)20-19(22)18-11-15-8-4-5-9-16(15)12-21(18)25(3,23)24/h4-5,8-9,13-14,17-18H,6-7,10-12H2,1-3H3,(H,20,22)/t13-,14-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=85.6833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.51 g/mol
• logS: -3.78705
• SlogP: 2.58017
• Reactive groups: 0

Topological Properties

• Globularity: 0.107305
• Sterimol/B1: 4.09461
• Sterimol/B2: 4.3428
• Sterimol/B3: 4.56519
• Sterimol/B4: 5.56584
• Sterimol/L: 16.5813

Surface and Volume Properties

• Accessible surface: 591.611
• Positive charged surface: 392.609
• Negative charged surface: 199.002
• Volume: 347.625
• Hydrophobic surface: 493.981
• Hydrophilic surface: 97.63

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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