PUBCHEM-ZINC05295572

MMsINC code: MMs03234497

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₂S
• SMILES: S=C(NCc1ccccc1)NNC(=O)C(NC(=O)N)C(CC)C
• InChI: InChI=1/C15H23N5O2S/c1-3-10(2)12(18-14(16)22)13(21)19-20-15(23)17-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,19,21)(H3,16,18,22)(H2,17,20,23)/t10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=55.7469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.448 g/mol
• logS: -4.05754
• SlogP: 1.0313
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901098
• Sterimol/B1: 2.3574
• Sterimol/B2: 2.99567
• Sterimol/B3: 5.05185
• Sterimol/B4: 9.44017
• Sterimol/L: 15.3689

Surface and Volume Properties

• Accessible surface: 603.243
• Positive charged surface: 364.716
• Negative charged surface: 238.528
• Volume: 320.375
• Hydrophobic surface: 326.198
• Hydrophilic surface: 277.045

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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