ANALYTICONDISCOVERY-ZINC03840640

MMsINC code: MMs00027465

• Type: Neutral
• Formula: C₂₉H₃₅N₃O₂S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(Cc3ccccc3)C)C)C(c2nc1-c1cccnc1)C)C
• InChI: InChI=1/C29H35N3O2S/c1-18(28(34)32(4)17-20-9-6-5-7-10-20)22-12-13-29(3)15-23-25(19(2)24(29)26(22)33)31-27(35-23)21-11-8-14-30-16-21/h5-11,14,16,18-19,22,24,26,33H,12-13,15,17H2,1-4H3/t18-,19-,22+,24+,26-,29-/m0/s1

Potential Energy
Epot(MMFF94)=164.701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.684 g/mol
• logS: -5.73421
• SlogP: 5.81917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0932755
• Sterimol/B1: 2.36905
• Sterimol/B2: 4.20178
• Sterimol/B3: 5.99799
• Sterimol/B4: 6.40672
• Sterimol/L: 22.0391

Surface and Volume Properties

• Accessible surface: 754.907
• Positive charged surface: 512.605
• Negative charged surface: 242.301
• Volume: 481
• Hydrophobic surface: 640.454
• Hydrophilic surface: 114.453

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 0