PUBCHEM-ZINC03895666

MMsINC code: MMs03083653

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₂S
• SMILES: S(CCC(NC(=O)C1CCC(CC1)C)C(=O)Nc1ccncc1)C
• InChI: InChI=1/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=75.1879 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: 0.121532
• Sterimol/B1: 2.15469
• Sterimol/B2: 2.56237
• Sterimol/B3: 5.59492
• Sterimol/B4: 10.8247
• Sterimol/L: 15.2477

Surface and Volume Properties

• Accessible surface: 630.939
• Positive charged surface: 448.444
• Negative charged surface: 182.495
• Volume: 345.5
• Hydrophobic surface: 510.212
• Hydrophilic surface: 120.727

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