CHEMDIV-ZINC03895665

MMsINC code: MMs00917530

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=83.1724 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: 0.0814873
• Sterimol/B1: 3.12016
• Sterimol/B2: 4.56191
• Sterimol/B3: 5.16409
• Sterimol/B4: 5.93064
• Sterimol/L: 17.3178

Surface and Volume Properties

• Accessible surface: 600.487
• Positive charged surface: 416.393
• Negative charged surface: 184.094
• Volume: 346.25
• Hydrophobic surface: 471.082
• Hydrophilic surface: 129.405

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