ENAMINE-ZINC06937045

MMsINC code: MMs01713700

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄S₂
• SMILES: s1cccc1C(=O)N1CCCC1C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C18H21N3O4S2/c19-27(24,25)14-7-5-13(6-8-14)9-10-20-17(22)15-3-1-11-21(15)18(23)16-4-2-12-26-16/h2,4-8,12,15H,1,3,9-11H2,(H,20,22)(H2,19,24,25)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=69.7671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.515 g/mol
• logS: -4.01262
• SlogP: 1.35897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385723
• Sterimol/B1: 2.45349
• Sterimol/B2: 3.71255
• Sterimol/B3: 3.97692
• Sterimol/B4: 8.123
• Sterimol/L: 20.5654

Surface and Volume Properties

• Accessible surface: 663.227
• Positive charged surface: 371.328
• Negative charged surface: 291.898
• Volume: 356.5
• Hydrophobic surface: 470.044
• Hydrophilic surface: 193.183

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