ANALYTICONDISCOVERY-ZINC03841114

MMsINC code: MMs00027936

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₄S₂
• SMILES: s1cccc1C(=O)Nc1sc2c(n1)C(CC(=O)NC1CCCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H37N3O4S2/c1-26-11-10-21(32)27(2,15-31)20(26)14-19-23(17(26)13-22(33)28-16-7-4-3-5-8-16)29-25(36-19)30-24(34)18-9-6-12-35-18/h6,9,12,16-17,20-21,31-32H,3-5,7-8,10-11,13-15H2,1-2H3,(H,28,33)(H,29,30,34)/t17-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=184.836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.742 g/mol
• logS: -5.65112
• SlogP: 4.71137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490416
• Sterimol/B1: 2.19613
• Sterimol/B2: 5.14881
• Sterimol/B3: 6.4468
• Sterimol/B4: 8.71779
• Sterimol/L: 17.7938

Surface and Volume Properties

• Accessible surface: 766.467
• Positive charged surface: 507.229
• Negative charged surface: 259.238
• Volume: 486.75
• Hydrophobic surface: 576.933
• Hydrophilic surface: 189.534

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0