ANALYTICONDISCOVERY-ZINC04222045

MMsINC code: MMs00030490

• Type: Neutral
• Formula: C₂₇H₃₈N₄O₄S₂
• SMILES: s1cccc1C(=O)Nc1sc2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2n1)C)C
• InChI: InChI=1/C27H38N4O4S2/c1-16(24(33)28-8-9-31-10-12-35-13-11-31)18-6-7-27(3)15-20-22(17(2)21(27)23(18)32)29-26(37-20)30-25(34)19-5-4-14-36-19/h4-5,14,16-18,21,23,32H,6-13,15H2,1-3H3,(H,28,33)(H,29,30,34)/t16-,17-,18-,21+,23-,27-/m0/s1

Potential Energy
Epot(MMFF94)=137.97 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.757 g/mol
• logS: -5.21255
• SlogP: 3.59437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0215522
• Sterimol/B1: 2.15516
• Sterimol/B2: 2.73951
• Sterimol/B3: 4.51594
• Sterimol/B4: 6.73678
• Sterimol/L: 27.7613

Surface and Volume Properties

• Accessible surface: 843.89
• Positive charged surface: 572.724
• Negative charged surface: 271.166
• Volume: 508.5
• Hydrophobic surface: 657.46
• Hydrophilic surface: 186.43

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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