ENAMINE-ZINC06886813

MMsINC code: MMs01711399

• Type: Neutral
• Formula: C₁₈H₂₃N₅O₂S
• SMILES: S(C(C(=O)NC(=O)N)c1ccccc1)c1nnc(n1C1CCCCC1)C
• InChI: InChI=1/C18H23N5O2S/c1-12-21-22-18(23(12)14-10-6-3-7-11-14)26-15(16(24)20-17(19)25)13-8-4-2-5-9-13/h2,4-5,8-9,14-15H,3,6-7,10-11H2,1H3,(H3,19,20,24,25)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=47.353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.481 g/mol
• logS: -5.23895
• SlogP: 3.31102
• Reactive groups: 0

Topological Properties

• Globularity: 0.167486
• Sterimol/B1: 2.46482
• Sterimol/B2: 2.62931
• Sterimol/B3: 6.51935
• Sterimol/B4: 8.12771
• Sterimol/L: 14.5511

Surface and Volume Properties

• Accessible surface: 613.611
• Positive charged surface: 404.051
• Negative charged surface: 209.56
• Volume: 349.25
• Hydrophobic surface: 427.425
• Hydrophilic surface: 186.186

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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