PUBCHEM-ZINC06135651

MMsINC code: MMs03555975

• Type: Neutral
• Formula: C₃₄H₃₂N₄O₄S
• SMILES: S(CC(=O)N(C(C(=O)NC1CCCC1)c1occc1)c1cc2c3c(n(c2cc1)CC)cccc3)c1oc2c(n1)cccc2
• InChI: InChI=1/C34H32N4O4S/c1-2-37-27-14-7-5-12-24(27)25-20-23(17-18-28(25)37)38(31(39)21-43-34-36-26-13-6-8-15-29(26)42-34)32(30-16-9-19-41-30)33(40)35-22-10-3-4-11-22/h5-9,12-20,22,32H,2-4,10-11,21H2,1H3,(H,35,40)/t32-/m1/s1

Potential Energy
Epot(MMFF94)=183.123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.72 g/mol
• logS: -10.5342
• SlogP: 7.8359
• Reactive groups: 0

Topological Properties

• Globularity: 0.108525
• Sterimol/B1: 4.43696
• Sterimol/B2: 6.4788
• Sterimol/B3: 7.16394
• Sterimol/B4: 8.24914
• Sterimol/L: 20.8053

Surface and Volume Properties

• Accessible surface: 913.92
• Positive charged surface: 531.776
• Negative charged surface: 371.515
• Volume: 559.25
• Hydrophobic surface: 770.636
• Hydrophilic surface: 143.284

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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