CHEMDIV-ZINC04598494

MMsINC code: MMs00939035

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₃S
• SMILES: S1(=O)(=O)NC(=Nc2c1cccc2)CCCC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C19H27N3O3S/c1-13-7-5-9-15(14(13)2)21-19(23)12-6-11-18-20-16-8-3-4-10-17(16)26(24,25)22-18/h3-4,8,10,13-15H,5-7,9,11-12H2,1-2H3,(H,20,22)(H,21,23)/t13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=13.326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.509 g/mol
• logS: -4.4095
• SlogP: 3.1197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0592607
• Sterimol/B1: 3.63947
• Sterimol/B2: 3.81242
• Sterimol/B3: 5.08721
• Sterimol/B4: 5.91106
• Sterimol/L: 18.7801

Surface and Volume Properties

• Accessible surface: 644.689
• Positive charged surface: 412.989
• Negative charged surface: 231.701
• Volume: 356.5
• Hydrophobic surface: 474.626
• Hydrophilic surface: 170.063

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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