PUBCHEM-ZINC06205653

MMsINC code: MMs03613386

• Type: Neutral
• Formula: C₂₁H₂₄ClN₃O₂S
• SMILES: Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)NCC)C1CC1
• InChI: InChI=1/C21H24ClN3O2S/c1-2-23-21(27)25(16-7-8-16)13-19(26)24-11-9-18-17(10-12-28-18)20(24)14-3-5-15(22)6-4-14/h3-6,10,12,16,20H,2,7-9,11,13H2,1H3,(H,23,27)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=103.446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.961 g/mol
• logS: -4.70514
• SlogP: 4.16497
• Reactive groups: 0

Topological Properties

• Globularity: 0.232662
• Sterimol/B1: 3.17996
• Sterimol/B2: 5.96877
• Sterimol/B3: 6.05176
• Sterimol/B4: 6.12465
• Sterimol/L: 15.8253

Surface and Volume Properties

• Accessible surface: 655.139
• Positive charged surface: 381.846
• Negative charged surface: 273.292
• Volume: 387
• Hydrophobic surface: 555.772
• Hydrophilic surface: 99.367

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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