ENAMINE-ZINC02641754

MMsINC code: MMs01269481

• Type: Neutral
• Formula: C₂₀H₁₈ClN₃O₆S₂
• SMILES: Clc1c2c(sc1C(=O)NCC(OC(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)=O)cccc2
• InChI: InChI=1/C20H18ClN3O6S2/c1-11(19(26)24-12-6-8-13(9-7-12)32(22,28)29)30-16(25)10-23-20(27)18-17(21)14-4-2-3-5-15(14)31-18/h2-9,11H,10H2,1H3,(H,23,27)(H,24,26)(H2,22,28,29)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=69.764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.964 g/mol
• logS: -6.87707
• SlogP: 2.5023
• Reactive groups: 1

Topological Properties

• Globularity: 0.0317581
• Sterimol/B1: 2.2503
• Sterimol/B2: 2.55914
• Sterimol/B3: 6.64407
• Sterimol/B4: 6.82545
• Sterimol/L: 25.0479

Surface and Volume Properties

• Accessible surface: 755.585
• Positive charged surface: 362.688
• Negative charged surface: 387.932
• Volume: 403.75
• Hydrophobic surface: 485.512
• Hydrophilic surface: 270.073

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0