ANALYTICONDISCOVERY-ZINC03841113

MMsINC code: MMs00027935

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₅S₂
• SMILES: s1cccc1C(=O)Nc1sc2c(n1)C(CC(=O)N1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C25H33N3O5S2/c1-24-6-5-19(30)25(2,14-29)18(24)13-17-21(15(24)12-20(31)28-7-9-33-10-8-28)26-23(35-17)27-22(32)16-4-3-11-34-16/h3-4,11,15,18-19,29-30H,5-10,12-14H2,1-2H3,(H,26,27,32)/t15-,18+,19-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=210.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.687 g/mol
• logS: -4.36547
• SlogP: 3.12127
• Reactive groups: 0

Topological Properties

• Globularity: 0.073484
• Sterimol/B1: 2.70027
• Sterimol/B2: 4.8439
• Sterimol/B3: 6.40437
• Sterimol/B4: 6.8005
• Sterimol/L: 18.8698

Surface and Volume Properties

• Accessible surface: 736.995
• Positive charged surface: 492.645
• Negative charged surface: 244.35
• Volume: 460.875
• Hydrophobic surface: 548.57
• Hydrophilic surface: 188.425

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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