CHEMDIV-ZINC06914264

MMsINC code: MMs01060439

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₃S
• SMILES: S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC1CCCCC1)C
• InChI: InChI=1/C18H25N3O3S/c1-13(12-18(22)19-14-7-3-2-4-8-14)11-17-20-15-9-5-6-10-16(15)25(23,24)21-17/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3,(H,19,22)(H,20,21)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=13.522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.482 g/mol
• logS: -4.20773
• SlogP: 2.8737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473903
• Sterimol/B1: 2.24059
• Sterimol/B2: 3.95321
• Sterimol/B3: 5.77698
• Sterimol/B4: 5.78164
• Sterimol/L: 18.0398

Surface and Volume Properties

• Accessible surface: 615.531
• Positive charged surface: 403.987
• Negative charged surface: 211.544
• Volume: 336.5
• Hydrophobic surface: 467.359
• Hydrophilic surface: 148.172

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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