ENAMINE-ZINC06318303

MMsINC code: MMs01661556

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₂S₂
• SMILES: S(=O)(=O)(N(CC)CC)c1cc(NC(=S)NC2C3CC(C2)CC3)ccc1
• InChI: InChI=1/C18H27N3O2S2/c1-3-21(4-2)25(22,23)16-7-5-6-15(12-16)19-18(24)20-17-11-13-8-9-14(17)10-13/h5-7,12-14,17H,3-4,8-11H2,1-2H3,(H2,19,20,24)/t13-,14+,17+/m0/s1

Potential Energy
Epot(MMFF94)=87.8117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.565 g/mol
• logS: -4.78368
• SlogP: 3.1921
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609245
• Sterimol/B1: 2.4551
• Sterimol/B2: 3.50666
• Sterimol/B3: 4.48936
• Sterimol/B4: 7.45988
• Sterimol/L: 17.9925

Surface and Volume Properties

• Accessible surface: 631.618
• Positive charged surface: 410.56
• Negative charged surface: 221.057
• Volume: 360.375
• Hydrophobic surface: 462.38
• Hydrophilic surface: 169.238

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1