PUBCHEM-ZINC05979485

MMsINC code: MMs03474876

• Type: Neutral
• Formula: C₁₄H₂₁N₅O₄S
• SMILES: S=C(NC1C=C(CC(O)C1O)C(=O)NC(CC#N)C(=O)N)NCC
• InChI: InChI=1/C14H21N5O4S/c1-2-17-14(24)19-9-5-7(6-10(20)11(9)21)13(23)18-8(3-4-15)12(16)22/h5,8-11,20-21H,2-3,6H2,1H3,(H2,16,22)(H,18,23)(H2,17,19,24)/t8-,9+,10+,11+/m0/s1

Potential Energy
Epot(MMFF94)=51.3667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.419 g/mol
• logS: -1.99969
• SlogP: -2.22532
• Reactive groups: 1

Topological Properties

• Globularity: 0.0772362
• Sterimol/B1: 2.94302
• Sterimol/B2: 2.97234
• Sterimol/B3: 5.35142
• Sterimol/B4: 7.90418
• Sterimol/L: 16.1601

Surface and Volume Properties

• Accessible surface: 606.971
• Positive charged surface: 384.183
• Negative charged surface: 222.788
• Volume: 319
• Hydrophobic surface: 209.768
• Hydrophilic surface: 397.203

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0