IBS-ZINC02110020

MMsINC code: MMs01787299

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆S
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(CC1)C(=O)NC(C(O)=O)C)C)c1ccc(cc1)C
• InChI: InChI=1/C19H27N3O6S/c1-12-4-6-16(7-5-12)29(27,28)21-13(2)18(24)22-10-8-15(9-11-22)17(23)20-14(3)19(25)26/h4-7,13-15,21H,8-11H2,1-3H3,(H,20,23)(H,25,26)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=45.6757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.506 g/mol
• logS: -2.89505
• SlogP: 0.48972
• Reactive groups: 0

Topological Properties

• Globularity: 0.135607
• Sterimol/B1: 2.41455
• Sterimol/B2: 3.77424
• Sterimol/B3: 4.24384
• Sterimol/B4: 10.1359
• Sterimol/L: 17.0298

Surface and Volume Properties

• Accessible surface: 658.939
• Positive charged surface: 401.755
• Negative charged surface: 257.183
• Volume: 383.375
• Hydrophobic surface: 398.838
• Hydrophilic surface: 260.101

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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