CHEMDIV-ZINC04598413

MMsINC code: MMs00938990

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₄S₂
• SMILES: S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCCOC(C)C)CS(=O)(=O)C2
• InChI: InChI=1/C18H25N3O4S2/c1-12(2)25-9-3-8-19-17(22)13-4-6-14(7-5-13)20-18-21-15-10-27(23,24)11-16(15)26-18/h4-7,12,15-16H,3,8-11H2,1-2H3,(H,19,22)(H,20,21)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=70.6579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.547 g/mol
• logS: -4.28339
• SlogP: 1.9118
• Reactive groups: 0

Topological Properties

• Globularity: 0.0243923
• Sterimol/B1: 2.40597
• Sterimol/B2: 4.60666
• Sterimol/B3: 4.92104
• Sterimol/B4: 6.02816
• Sterimol/L: 21.4165

Surface and Volume Properties

• Accessible surface: 709.367
• Positive charged surface: 446.747
• Negative charged surface: 262.62
• Volume: 373.125
• Hydrophobic surface: 473.165
• Hydrophilic surface: 236.202

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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