ANALYTICONDISCOVERY-ZINC03841017

MMsINC code: MMs00027840

• Type: Neutral
• Formula: C₂₇H₃₃N₃O₃S₂
• SMILES: s1cccc1CNC(=O)CC1c2nc(sc2CC2C(CO)(C)C(O)CCC12C)Nc1ccccc1
• InChI: InChI=1/C27H33N3O3S2/c1-26-11-10-22(32)27(2,16-31)21(26)14-20-24(30-25(35-20)29-17-7-4-3-5-8-17)19(26)13-23(33)28-15-18-9-6-12-34-18/h3-9,12,19,21-22,31-32H,10-11,13-16H2,1-2H3,(H,28,33)(H,29,30)/t19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=204.782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.711 g/mol
• logS: -5.59821
• SlogP: 5.33657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0789675
• Sterimol/B1: 2.58252
• Sterimol/B2: 4.86584
• Sterimol/B3: 6.9156
• Sterimol/B4: 10.5901
• Sterimol/L: 16.8781

Surface and Volume Properties

• Accessible surface: 768.546
• Positive charged surface: 474.477
• Negative charged surface: 294.07
• Volume: 471.375
• Hydrophobic surface: 593.187
• Hydrophilic surface: 175.359

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0