ANALYTICONDISCOVERY-ZINC03841016

MMsINC code: MMs00027839

• Type: Neutral
• Formula: C₂₈H₃₈N₄O₄S
• SMILES: s1c2c(nc1Nc1ccccc1)C(CC(=O)N1CCC(CC1)C(=O)N)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H38N4O4S/c1-27-11-8-22(34)28(2,16-33)21(27)15-20-24(31-26(37-20)30-18-6-4-3-5-7-18)19(27)14-23(35)32-12-9-17(10-13-32)25(29)36/h3-7,17,19,21-22,33-34H,8-16H2,1-2H3,(H2,29,36)(H,30,31)/t19-,21+,22-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=207.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.702 g/mol
• logS: -4.50507
• SlogP: 3.41617
• Reactive groups: 0

Topological Properties

• Globularity: 0.101516
• Sterimol/B1: 3.11107
• Sterimol/B2: 4.70413
• Sterimol/B3: 5.30456
• Sterimol/B4: 10.8447
• Sterimol/L: 16.794

Surface and Volume Properties

• Accessible surface: 770.969
• Positive charged surface: 538.956
• Negative charged surface: 232.013
• Volume: 490.875
• Hydrophobic surface: 521.145
• Hydrophilic surface: 249.824

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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