PUBCHEM-ZINC02005304

MMsINC code: MMs02845712

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅S
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)C2C=CCC=C2)C(C(O)=O)=C(OC)C1
• InChI: InChI=1/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11+,15+/m0/s1

Potential Energy
Epot(MMFF94)=115.846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.41 g/mol
• logS: -2.45729
• SlogP: -0.2115
• Reactive groups: 0

Topological Properties

• Globularity: 0.128033
• Sterimol/B1: 3.367
• Sterimol/B2: 4.2238
• Sterimol/B3: 5.45591
• Sterimol/B4: 5.86832
• Sterimol/L: 15.0473

Surface and Volume Properties

• Accessible surface: 570.9
• Positive charged surface: 361.743
• Negative charged surface: 174.997
• Volume: 319.875
• Hydrophobic surface: 285.64
• Hydrophilic surface: 285.26

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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