ANALYTICONDISCOVERY-ZINC04221950

MMsINC code: MMs00030352

• Type: Neutral
• Formula: C₂₉H₄₂N₄O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1NCc1ccccc1)C)C
• InChI: InChI=1/C29H42N4O3S/c1-19(27(35)30-11-12-33-13-15-36-16-14-33)22-9-10-29(3)17-23-25(20(2)24(29)26(22)34)32-28(37-23)31-18-21-7-5-4-6-8-21/h4-8,19-20,22,24,26,34H,9-18H2,1-3H3,(H,30,35)(H,31,32)/t19-,20-,22-,24+,26-,29-/m0/s1

Potential Energy
Epot(MMFF94)=137.804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.746 g/mol
• logS: -5.00025
• SlogP: 4.15907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0255145
• Sterimol/B1: 2.14479
• Sterimol/B2: 3.50384
• Sterimol/B3: 4.1912
• Sterimol/B4: 6.74329
• Sterimol/L: 28.0564

Surface and Volume Properties

• Accessible surface: 862.638
• Positive charged surface: 629.2
• Negative charged surface: 233.439
• Volume: 518.5
• Hydrophobic surface: 699.475
• Hydrophilic surface: 163.163

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0