PUBCHEM-ZINC05766470

MMsINC code: MMs03379613

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₄S
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)C=2CCCCC=2)C(C(O)=O)=C(C1)C
• InChI: InChI=1/C16H21N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h5,10-11,15H,2-4,6-7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11+,15+/m0/s1

Potential Energy
Epot(MMFF94)=99.7003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.427 g/mol
• logS: -3.04748
• SlogP: 0.5726
• Reactive groups: 0

Topological Properties

• Globularity: 0.146145
• Sterimol/B1: 3.12772
• Sterimol/B2: 3.75973
• Sterimol/B3: 5.39594
• Sterimol/B4: 5.92244
• Sterimol/L: 14.0247

Surface and Volume Properties

• Accessible surface: 571.31
• Positive charged surface: 355.778
• Negative charged surface: 180.381
• Volume: 314.875
• Hydrophobic surface: 322.91
• Hydrophilic surface: 248.4

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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