PUBCHEM-ZINC05977196

MMsINC code: MMs03472624

• Type: Neutral
• Formula: C₁₆H₃₂N₄O₄S
• SMILES: S(C(C)(C)C)CC(NC(=O)C(N)C(C)C)C(=O)NC(C(O)C)C(=O)N
• InChI: InChI=1/C16H32N4O4S/c1-8(2)11(17)15(24)19-10(7-25-16(4,5)6)14(23)20-12(9(3)21)13(18)22/h8-12,21H,7,17H2,1-6H3,(H2,18,22)(H,19,24)(H,20,23)/t9-,10-,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=114.581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.522 g/mol
• logS: -2.73453
• SlogP: -0.6629
• Reactive groups: 0

Topological Properties

• Globularity: 0.148204
• Sterimol/B1: 3.10117
• Sterimol/B2: 3.51138
• Sterimol/B3: 5.53008
• Sterimol/B4: 7.99109
• Sterimol/L: 15.5631

Surface and Volume Properties

• Accessible surface: 627.469
• Positive charged surface: 428.388
• Negative charged surface: 199.082
• Volume: 366.375
• Hydrophobic surface: 288.409
• Hydrophilic surface: 339.06

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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