CHEMBRIDGE-ZINC04008559

MMsINC code: MMs00758734

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₂S
• SMILES: S1CCN=C1NC(=O)C(NC(=O)C12CC3CC(C1)CC(C2)C3)C(C)C
• InChI: InChI=1/C19H29N3O2S/c1-11(2)15(16(23)22-18-20-3-4-25-18)21-17(24)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-15H,3-10H2,1-2H3,(H,21,24)(H,20,22,23)/t12-,13+,14-,15-,19-/m0/s1

Potential Energy
Epot(MMFF94)=71.0293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.526 g/mol
• logS: -5.74306
• SlogP: 2.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.0875822
• Sterimol/B1: 2.42627
• Sterimol/B2: 3.54152
• Sterimol/B3: 4.28736
• Sterimol/B4: 7.97013
• Sterimol/L: 16.7394

Surface and Volume Properties

• Accessible surface: 591.334
• Positive charged surface: 441.126
• Negative charged surface: 150.207
• Volume: 346.625
• Hydrophobic surface: 443.952
• Hydrophilic surface: 147.382

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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