PUBCHEM-ZINC06051311

MMsINC code: MMs03515837

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄S
• SMILES: S(CC(NC(=O)C)C(=O)NCC(CCCC)CC)c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C19H29N3O4S/c1-4-6-8-15(5-2)12-20-19(24)18(21-14(3)23)13-27-17-10-7-9-16(11-17)22(25)26/h7,9-11,15,18H,4-6,8,12-13H2,1-3H3,(H,20,24)(H,21,23)/t15-,18+/m0/s1

Potential Energy
Epot(MMFF94)=85.9909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.524 g/mol
• logS: -6.34064
• SlogP: 3.5242
• Reactive groups: 0

Topological Properties

• Globularity: 0.154501
• Sterimol/B1: 2.20303
• Sterimol/B2: 3.33755
• Sterimol/B3: 8.62561
• Sterimol/B4: 8.7328
• Sterimol/L: 18.3642

Surface and Volume Properties

• Accessible surface: 722.87
• Positive charged surface: 435.062
• Negative charged surface: 287.808
• Volume: 384
• Hydrophobic surface: 502.096
• Hydrophilic surface: 220.774

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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