ENAMINE-ZINC06881490

MMsINC code: MMs01709838

• Type: Neutral
• Formula: C₂₀H₂₀ClN₃OS
• SMILES: Clc1cc(NC(=O)CN2CCCC2c2sc3c(n2)cccc3)c(cc1)C
• InChI: InChI=1/C20H20ClN3OS/c1-13-8-9-14(21)11-16(13)22-19(25)12-24-10-4-6-17(24)20-23-15-5-2-3-7-18(15)26-20/h2-3,5,7-9,11,17H,4,6,10,12H2,1H3,(H,22,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=100.882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.919 g/mol
• logS: -5.21683
• SlogP: 5.12922
• Reactive groups: 0

Topological Properties

• Globularity: 0.121367
• Sterimol/B1: 2.20367
• Sterimol/B2: 5.02269
• Sterimol/B3: 6.25684
• Sterimol/B4: 7.62591
• Sterimol/L: 16.6908

Surface and Volume Properties

• Accessible surface: 651.868
• Positive charged surface: 364.817
• Negative charged surface: 287.051
• Volume: 356.625
• Hydrophobic surface: 606.909
• Hydrophilic surface: 44.959

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 1