ANALYTICONDISCOVERY-ZINC04277872

MMsINC code: MMs00035412

• Type: Neutral
• Formula: C₂₁H₃₂N₄O₆S₂
• SMILES: S(=O)(=O)(N1CC(N(S(=O)(=O)C)CC1)C(=O)NC(CC1CCCCC1)C(=O)N)c1ccccc1
• InChI: InChI=1/C21H32N4O6S2/c1-32(28,29)25-13-12-24(33(30,31)17-10-6-3-7-11-17)15-19(25)21(27)23-18(20(22)26)14-16-8-4-2-5-9-16/h3,6-7,10-11,16,18-19H,2,4-5,8-9,12-15H2,1H3,(H2,22,26)(H,23,27)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=102.69 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.641 g/mol
• logS: -4.78549
• SlogP: 0.2616
• Reactive groups: 0

Topological Properties

• Globularity: 0.0959415
• Sterimol/B1: 2.3038
• Sterimol/B2: 3.70126
• Sterimol/B3: 7.19124
• Sterimol/B4: 8.10082
• Sterimol/L: 18.795

Surface and Volume Properties

• Accessible surface: 718.3
• Positive charged surface: 463.628
• Negative charged surface: 254.672
• Volume: 438.75
• Hydrophobic surface: 524.608
• Hydrophilic surface: 193.692

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