AURORAFEINCHEMIE-ZINC02417811

MMsINC code: MMs00453288

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CNC(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C14H21N3O5S/c1-3-9(2)12(13(18)19)17-14(20)16-8-10-4-6-11(7-5-10)23(15,21)22/h4-7,9,12H,3,8H2,1-2H3,(H,18,19)(H2,15,21,22)(H2,16,17,20)/t9-,12+/m1/s1

Potential Energy
Epot(MMFF94)=-5.0213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.404 g/mol
• logS: -2.84065
• SlogP: 0.8989
• Reactive groups: 1

Topological Properties

• Globularity: 0.0618557
• Sterimol/B1: 2.42937
• Sterimol/B2: 3.58127
• Sterimol/B3: 4.2711
• Sterimol/B4: 7.65712
• Sterimol/L: 17.6208

Surface and Volume Properties

• Accessible surface: 597.513
• Positive charged surface: 347.341
• Negative charged surface: 250.172
• Volume: 303.125
• Hydrophobic surface: 290.887
• Hydrophilic surface: 306.626

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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