ENAMINE-ZINC02627388

MMsINC code: MMs01259765

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄S₂
• SMILES: s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C1N(S(=O)(=O)CC)Cc2c(C1)cccc2
• InChI: InChI=1/C21H25N3O4S2/c1-2-30(27,28)24-12-14-8-4-3-7-13(14)11-16(24)20(26)23-21-18(19(22)25)15-9-5-6-10-17(15)29-21/h3-4,7-8,16H,2,5-6,9-12H2,1H3,(H2,22,25)(H,23,26)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=95.4856 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.58 g/mol
• logS: -5.05593
• SlogP: 2.70721
• Reactive groups: 0

Topological Properties

• Globularity: 0.0745155
• Sterimol/B1: 2.14531
• Sterimol/B2: 2.63338
• Sterimol/B3: 6.33145
• Sterimol/B4: 7.76482
• Sterimol/L: 18.6049

Surface and Volume Properties

• Accessible surface: 645.228
• Positive charged surface: 401.251
• Negative charged surface: 243.978
• Volume: 391.625
• Hydrophobic surface: 486.935
• Hydrophilic surface: 158.293

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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