PUBCHEM-ZINC05455273

MMsINC code: MMs03274344

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₄S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NC)c1ccccc1
• InChI: InChI=1/C17H21N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15,18H,1-3H3,(H,19,21)(H,23,24)/t10-,11-,12+,15+/m1/s1

Potential Energy
Epot(MMFF94)=170.93 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.438 g/mol
• logS: -3.18508
• SlogP: 0.6743
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886659
• Sterimol/B1: 3.24082
• Sterimol/B2: 3.41504
• Sterimol/B3: 4.2086
• Sterimol/B4: 7.36622
• Sterimol/L: 14.998

Surface and Volume Properties

• Accessible surface: 588.361
• Positive charged surface: 339.82
• Negative charged surface: 226.722
• Volume: 328.75
• Hydrophobic surface: 362.659
• Hydrophilic surface: 225.702

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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