ENAMINE-ZINC02726242

MMsINC code: MMs01286705

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C
• InChI: InChI=1/C21H27N3O4S/c1-14(2)19(24-20(25)17-6-4-5-15(3)13-17)21(26)23-12-11-16-7-9-18(10-8-16)29(22,27)28/h4-10,13-14,19H,11-12H2,1-3H3,(H,23,26)(H,24,25)(H2,22,27,28)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=63.674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.53 g/mol
• logS: -4.96423
• SlogP: 1.75569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424766
• Sterimol/B1: 2.89925
• Sterimol/B2: 3.50075
• Sterimol/B3: 4.7579
• Sterimol/B4: 6.62345
• Sterimol/L: 22.9383

Surface and Volume Properties

• Accessible surface: 722.14
• Positive charged surface: 411.503
• Negative charged surface: 310.637
• Volume: 395.125
• Hydrophobic surface: 491.518
• Hydrophilic surface: 230.622

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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