ANALYTICONDISCOVERY-ZINC04260545

MMsINC code: MMs00034612

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₃S
• SMILES: s1c2c(nc1-c1cccnc1)C(CC(=O)N1CCC(CC1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H37N3O3S/c1-17-7-11-30(12-8-17)23(33)13-19-24-20(34-25(29-24)18-5-4-10-28-15-18)14-21-26(19,2)9-6-22(32)27(21,3)16-31/h4-5,10,15,17,19,21-22,31-32H,6-9,11-14,16H2,1-3H3/t19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=201.568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.677 g/mol
• logS: -4.39248
• SlogP: 4.26917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739253
• Sterimol/B1: 2.12805
• Sterimol/B2: 3.46299
• Sterimol/B3: 3.81062
• Sterimol/B4: 13.0479
• Sterimol/L: 16.3751

Surface and Volume Properties

• Accessible surface: 721.547
• Positive charged surface: 528.331
• Negative charged surface: 193.216
• Volume: 461.875
• Hydrophobic surface: 551.95
• Hydrophilic surface: 169.597

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0
• Oprea's lead like rule: 0