CHEMBRIDGE-ZINC04724926

MMsINC code: MMs00780262

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₃S
• SMILES: S=C(NCc1ccccc1)NCCCCC(NC(=O)c1ccccc1)C(O)=O
• InChI: InChI=1/C21H25N3O3S/c25-19(17-11-5-2-6-12-17)24-18(20(26)27)13-7-8-14-22-21(28)23-15-16-9-3-1-4-10-16/h1-6,9-12,18H,7-8,13-15H2,(H,24,25)(H,26,27)(H2,22,23,28)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=58.4966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.515 g/mol
• logS: -5.13049
• SlogP: 2.9706
• Reactive groups: 1

Topological Properties

• Globularity: 0.0360879
• Sterimol/B1: 2.84684
• Sterimol/B2: 5.26985
• Sterimol/B3: 5.75808
• Sterimol/B4: 6.68409
• Sterimol/L: 21.4034

Surface and Volume Properties

• Accessible surface: 736.398
• Positive charged surface: 429.415
• Negative charged surface: 306.982
• Volume: 387.375
• Hydrophobic surface: 518.869
• Hydrophilic surface: 217.529

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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