IBS-ZINC02411568

MMsINC code: MMs01855388

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CNC(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C14H21N3O5S/c1-9(2)7-12(13(18)19)17-14(20)16-8-10-3-5-11(6-4-10)23(15,21)22/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,15,21,22)(H2,16,17,20)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=-6.99934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.404 g/mol
• logS: -3.1541
• SlogP: 0.8989
• Reactive groups: 1

Topological Properties

• Globularity: 0.0568841
• Sterimol/B1: 2.4855
• Sterimol/B2: 2.95996
• Sterimol/B3: 4.6735
• Sterimol/B4: 7.52381
• Sterimol/L: 17.5253

Surface and Volume Properties

• Accessible surface: 600.83
• Positive charged surface: 357.162
• Negative charged surface: 243.668
• Volume: 304.75
• Hydrophobic surface: 283.041
• Hydrophilic surface: 317.789

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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