ENAMINE-ZINC03344747

MMsINC code: MMs01385461

• Type: Ionized
• Formula: C₂₇H₂₇N₂O₄S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC1=CC(Oc2c1cc1CCCc1c2)=O)c1cc2c(cc1)cccc2
• InChI: InChI=1/C27H26N2O4S/c30-27-17-23(25-15-21-6-3-7-22(21)16-26(25)33-27)18-28-10-12-29(13-11-28)34(31,32)24-9-8-19-4-1-2-5-20(19)14-24/h1-2,4-5,8-9,14-17H,3,6-7,10-13,18H2/p+1

Potential Energy
Epot(MMFF94)=106.184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.589 g/mol
• logS: -7.74973
• SlogP: 2.22024
• Reactive groups: 0

Topological Properties

• Globularity: 0.0923415
• Sterimol/B1: 3.04924
• Sterimol/B2: 4.07217
• Sterimol/B3: 5.76413
• Sterimol/B4: 8.41544
• Sterimol/L: 17.7573

Surface and Volume Properties

• Accessible surface: 719.195
• Positive charged surface: 439.551
• Negative charged surface: 273.635
• Volume: 444.75
• Hydrophobic surface: 577.101
• Hydrophilic surface: 142.094

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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