CHEMDIV-ZINC03895664

MMsINC code: MMs00917529

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₂S
• SMILES: S(CCC(NC(=O)C1CCC(CC1)C)C(=O)Nc1cccnc1)C
• InChI: InChI=1/C18H27N3O2S/c1-13-5-7-14(8-6-13)17(22)21-16(9-11-24-2)18(23)20-15-4-3-10-19-12-15/h3-4,10,12-14,16H,5-9,11H2,1-2H3,(H,20,23)(H,21,22)/t13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=88.0212 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.499 g/mol
• logS: -4.06479
• SlogP: 3.0843
• Reactive groups: 0

Topological Properties

• Globularity: 0.0885617
• Sterimol/B1: 2.15772
• Sterimol/B2: 2.56035
• Sterimol/B3: 5.62313
• Sterimol/B4: 10.8598
• Sterimol/L: 15.827

Surface and Volume Properties

• Accessible surface: 625.925
• Positive charged surface: 441.104
• Negative charged surface: 184.821
• Volume: 345.25
• Hydrophobic surface: 502.687
• Hydrophilic surface: 123.238

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