ANALYTICONDISCOVERY-ZINC03841204

MMsINC code: MMs00028015

• Type: Neutral
• Formula: C₂₁H₂₈ClN₃O₄S
• SMILES: Clc1ccc(S(=O)(=O)NC2CC3N(CC2)C(=O)C(NC3=O)CC2CCCCC2)cc1
• InChI: InChI=1/C21H28ClN3O4S/c22-15-6-8-17(9-7-15)30(28,29)24-16-10-11-25-19(13-16)20(26)23-18(21(25)27)12-14-4-2-1-3-5-14/h6-9,14,16,18-19,24H,1-5,10-13H2,(H,23,26)/t16-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=75.0109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.991 g/mol
• logS: -5.90056
• SlogP: 2.4467
• Reactive groups: 0

Topological Properties

• Globularity: 0.0782699
• Sterimol/B1: 2.97176
• Sterimol/B2: 4.64614
• Sterimol/B3: 5.68632
• Sterimol/B4: 6.41234
• Sterimol/L: 17.6949

Surface and Volume Properties

• Accessible surface: 684.49
• Positive charged surface: 410.318
• Negative charged surface: 274.171
• Volume: 401.5
• Hydrophobic surface: 526.826
• Hydrophilic surface: 157.664

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0
• Oprea's lead like rule: 1