PUBCHEM-ZINC03871608

MMsINC code: MMs03080561

• Type: Neutral
• Formula: C₂₁H₂₇N₅O₇S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NC(=O)C(N)CC(=O)NC)c1ccc(O)cc1
• InChI: InChI=1/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19+/m1/s1

Potential Energy
Epot(MMFF94)=186.321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.541 g/mol
• logS: -2.97461
• SlogP: -1.2599
• Reactive groups: 0

Topological Properties

• Globularity: 0.0664023
• Sterimol/B1: 2.57101
• Sterimol/B2: 5.45884
• Sterimol/B3: 5.49018
• Sterimol/B4: 9.44983
• Sterimol/L: 18.7899

Surface and Volume Properties

• Accessible surface: 764.674
• Positive charged surface: 478.426
• Negative charged surface: 265.665
• Volume: 430.25
• Hydrophobic surface: 369.011
• Hydrophilic surface: 395.663

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0