ANALYTICONDISCOVERY-ZINC03838483

MMsINC code: MMs00025932

• Type: Neutral
• Formula: C₂₂H₃₀N₂O₇S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C22H30N2O7S/c1-11(2)18(22(29)31-4)24-20(27)12-8-15(19(26)16(25)9-12)23-21(28)14-7-6-13(32-5)10-17(14)30-3/h6-8,10-11,15-16,18-19,25-26H,9H2,1-5H3,(H,23,28)(H,24,27)/t15-,16-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=124.892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.555 g/mol
• logS: -4.05537
• SlogP: 0.8812
• Reactive groups: 0

Topological Properties

• Globularity: 0.127389
• Sterimol/B1: 2.77842
• Sterimol/B2: 5.44323
• Sterimol/B3: 5.82195
• Sterimol/B4: 8.82567
• Sterimol/L: 20.0906

Surface and Volume Properties

• Accessible surface: 768.327
• Positive charged surface: 527.606
• Negative charged surface: 240.721
• Volume: 428.5
• Hydrophobic surface: 510.544
• Hydrophilic surface: 257.783

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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