ANALYTICONDISCOVERY-ZINC04277876

MMsINC code: MMs00035416

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₆S₂
• SMILES: S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NC(CC1CCCCC1)C(=O)N)c1ccccc1
• InChI: InChI=1/C26H34N4O6S2/c27-25(31)23(18-20-10-4-1-5-11-20)28-26(32)24-19-29(37(33,34)21-12-6-2-7-13-21)16-17-30(24)38(35,36)22-14-8-3-9-15-22/h2-3,6-9,12-15,20,23-24H,1,4-5,10-11,16-19H2,(H2,27,31)(H,28,32)/t23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=127.996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.712 g/mol
• logS: -6.60935
• SlogP: 1.6909
• Reactive groups: 0

Topological Properties

• Globularity: 0.159848
• Sterimol/B1: 4.05814
• Sterimol/B2: 4.62607
• Sterimol/B3: 5.78949
• Sterimol/B4: 8.36044
• Sterimol/L: 18.7435

Surface and Volume Properties

• Accessible surface: 788.917
• Positive charged surface: 490.054
• Negative charged surface: 298.862
• Volume: 495.25
• Hydrophobic surface: 604.206
• Hydrophilic surface: 184.711

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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