PUBCHEM-ZINC01061170

MMsINC code: MMs02762594

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1ccccc1
• InChI: InChI=1/C18H21N3O3S/c22-18(20-13-15-6-4-10-19-12-15)16-7-5-11-21(14-16)25(23,24)17-8-2-1-3-9-17/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,20,22)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=35.5628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.45 g/mol
• logS: -2.28963
• SlogP: 2.0651
• Reactive groups: 0

Topological Properties

• Globularity: 0.120735
• Sterimol/B1: 2.49143
• Sterimol/B2: 3.45997
• Sterimol/B3: 4.81563
• Sterimol/B4: 8.06887
• Sterimol/L: 15.5412

Surface and Volume Properties

• Accessible surface: 600.208
• Positive charged surface: 383.526
• Negative charged surface: 216.682
• Volume: 331
• Hydrophobic surface: 484.863
• Hydrophilic surface: 115.345

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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