IBS-ZINC02407512

MMsINC code: MMs01854073

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CNC(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C14H21N3O5S/c1-9(2)12(13(18)22-3)17-14(19)16-8-10-4-6-11(7-5-10)23(15,20)21/h4-7,9,12H,8H2,1-3H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=2.4118 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.404 g/mol
• logS: -2.73776
• SlogP: 0.5972
• Reactive groups: 1

Topological Properties

• Globularity: 0.0549868
• Sterimol/B1: 2.57543
• Sterimol/B2: 2.78757
• Sterimol/B3: 5.41395
• Sterimol/B4: 5.93048
• Sterimol/L: 18.881

Surface and Volume Properties

• Accessible surface: 599.012
• Positive charged surface: 383.695
• Negative charged surface: 215.317
• Volume: 305.5
• Hydrophobic surface: 336.929
• Hydrophilic surface: 262.083

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