PUBCHEM-ZINC03617437

MMsINC code: MMs03023490

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄S
• SMILES: S1C2N(C(OCCC)(C(=O)N)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
• InChI: InChI=1/C19H25N3O4S/c1-4-10-26-19(17(20)25)18(2,3)27-16-14(15(24)22(16)19)21-13(23)11-12-8-6-5-7-9-12/h5-9,14,16H,4,10-11H2,1-3H3,(H2,20,25)(H,21,23)/t14-,16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=175.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.492 g/mol
• logS: -4.48991
• SlogP: 1.01577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0969358
• Sterimol/B1: 1.969
• Sterimol/B2: 3.89897
• Sterimol/B3: 4.65317
• Sterimol/B4: 8.72346
• Sterimol/L: 17.2687

Surface and Volume Properties

• Accessible surface: 636.083
• Positive charged surface: 375.834
• Negative charged surface: 225.397
• Volume: 362
• Hydrophobic surface: 438.864
• Hydrophilic surface: 197.219

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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