NCID-ZINC01619263

MMsINC code: MMs02267838

• Type: Neutral
• Formula: C₁₈H₁₈Cl₂N₂O₆S
• SMILES: Clc1cc(SCC(OCC2OC(N3C=C(C)C(=O)NC3=O)CC2O)=O)ccc1Cl
• InChI: InChI=1/C18H18Cl2N2O6S/c1-9-6-22(18(26)21-17(9)25)15-5-13(23)14(28-15)7-27-16(24)8-29-10-2-3-11(19)12(20)4-10/h2-4,6,13-15,23H,5,7-8H2,1H3,(H,21,25,26)/t13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=64.2027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.322 g/mol
• logS: -5.18794
• SlogP: 2.5602
• Reactive groups: 1

Topological Properties

• Globularity: 0.0308902
• Sterimol/B1: 2.53039
• Sterimol/B2: 2.55329
• Sterimol/B3: 4.77286
• Sterimol/B4: 9.00062
• Sterimol/L: 18.7736

Surface and Volume Properties

• Accessible surface: 697.99
• Positive charged surface: 350.743
• Negative charged surface: 347.247
• Volume: 375.75
• Hydrophobic surface: 458.49
• Hydrophilic surface: 239.5

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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