ANALYTICONDISCOVERY-ZINC03840947

MMsINC code: MMs00027768

• Type: Neutral
• Formula: C₂₈H₄₀N₄O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(Cc3ccccc3)C)C)C(c2nc1NC(=O)CN(C)C)C)C
• InChI: InChI=1/C28H40N4O3S/c1-17(26(35)32(6)15-19-10-8-7-9-11-19)20-12-13-28(3)14-21-24(18(2)23(28)25(20)34)30-27(36-21)29-22(33)16-31(4)5/h7-11,17-18,20,23,25,34H,12-16H2,1-6H3,(H,29,30,33)/t17-,18-,20-,23+,25-,28+/m0/s1

Potential Energy
Epot(MMFF94)=185.634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.719 g/mol
• logS: -5.00841
• SlogP: 4.25727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0639923
• Sterimol/B1: 2.33541
• Sterimol/B2: 2.40277
• Sterimol/B3: 5.67438
• Sterimol/B4: 9.67158
• Sterimol/L: 22.055

Surface and Volume Properties

• Accessible surface: 805.859
• Positive charged surface: 590.41
• Negative charged surface: 215.449
• Volume: 501.25
• Hydrophobic surface: 640.101
• Hydrophilic surface: 165.758

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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