NCID-ZINC05596355

MMsINC code: MMs02478518

• Type: Neutral
• Formula: C₃₄H₄₈N₆O₃S
• SMILES: S1CC2NC(=O)NC2C1CCCCC(=O)N(Cc1cc(N(C(=O)CC)C2CCN(CC2)CCc2ccc(N)cc2)ccc1)C
• InChI: InChI=1/C34H48N6O3S/c1-3-31(41)40(27-16-19-39(20-17-27)18-15-24-11-13-26(35)14-12-24)28-8-6-7-25(21-28)22-38(2)32(42)10-5-4-9-30-33-29(23-44-30)36-34(43)37-33/h6-8,11-14,21,27,29-30,33H,3-5,9-10,15-20,22-23,35H2,1-2H3,(H2,36,37,43)/t29-,30-,33-/m0/s1

Potential Energy
Epot(MMFF94)=165.604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 620.863 g/mol
• logS: -5.52135
• SlogP: 4.66947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0529063
• Sterimol/B1: 2.17331
• Sterimol/B2: 2.19953
• Sterimol/B3: 6.90967
• Sterimol/B4: 13.3878
• Sterimol/L: 25.4481

Surface and Volume Properties

• Accessible surface: 1022.82
• Positive charged surface: 754.019
• Negative charged surface: 268.802
• Volume: 613.75
• Hydrophobic surface: 757.754
• Hydrophilic surface: 265.066

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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