PUBCHEM-ZINC05759645

MMsINC code: MMs03373404

• Type: Neutral
• Formula: C₁₅H₂₇N₃O₅S
• SMILES: S(CCC(NC=O)C(=O)NC(C(=O)NC(CC(C)C)C(O)=O)C)C
• InChI: InChI=1/C15H27N3O5S/c1-9(2)7-12(15(22)23)18-13(20)10(3)17-14(21)11(16-8-19)5-6-24-4/h8-12H,5-7H2,1-4H3,(H,16,19)(H,17,21)(H,18,20)(H,22,23)/t10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=77.573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.463 g/mol
• logS: -3.08065
• SlogP: -0.0257
• Reactive groups: 0

Topological Properties

• Globularity: 0.114657
• Sterimol/B1: 2.44477
• Sterimol/B2: 4.58926
• Sterimol/B3: 5.92386
• Sterimol/B4: 7.42015
• Sterimol/L: 17.3255

Surface and Volume Properties

• Accessible surface: 649.983
• Positive charged surface: 431.052
• Negative charged surface: 218.931
• Volume: 342.125
• Hydrophobic surface: 348.458
• Hydrophilic surface: 301.525

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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