ANALYTICONDISCOVERY-ZINC04149990

MMsINC code: MMs00029258

• Type: Neutral
• Formula: C₂₉H₃₆N₄O₄S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC=C)C)C)C(c2nc1NS(=O)(=O)c1c2ncccc2ccc1)C)C
• InChI: InChI=1/C29H36N4O4S2/c1-6-15-33(5)27(35)17(2)20-12-13-29(4)16-21-24(18(3)23(29)26(20)34)31-28(38-21)32-39(36,37)22-11-7-9-19-10-8-14-30-25(19)22/h6-11,14,17-18,20,23,26,34H,1,12-13,15-16H2,2-5H3,(H,31,32)/t17-,18-,20-,23+,26-,29-/m0/s1

Potential Energy
Epot(MMFF94)=106.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.763 g/mol
• logS: -5.88714
• SlogP: 4.82557
• Reactive groups: 0

Topological Properties

• Globularity: 0.096966
• Sterimol/B1: 2.09672
• Sterimol/B2: 4.90313
• Sterimol/B3: 6.09768
• Sterimol/B4: 7.79127
• Sterimol/L: 20.7016

Surface and Volume Properties

• Accessible surface: 827.85
• Positive charged surface: 533.47
• Negative charged surface: 289.234
• Volume: 525.5
• Hydrophobic surface: 584.395
• Hydrophilic surface: 243.455

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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