OTAVA-ZINC05374827

MMsINC code: MMs02594822

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₄S₂
• SMILES: S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)NCCCCCC(O)=O)C1=S
• InChI: InChI=1/C18H20N2O4S2/c21-15(19-10-6-2-5-9-16(22)23)12-20-17(24)14(26-18(20)25)11-13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,19,21)(H,22,23)/b14-11-

Potential Energy
Epot(MMFF94)=61.1756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.5 g/mol
• logS: -4.89359
• SlogP: 2.649
• Reactive groups: 0

Topological Properties

• Globularity: 0.0237777
• Sterimol/B1: 3.02065
• Sterimol/B2: 3.53103
• Sterimol/B3: 4.60953
• Sterimol/B4: 6.22314
• Sterimol/L: 23.4512

Surface and Volume Properties

• Accessible surface: 672.414
• Positive charged surface: 377.161
• Negative charged surface: 295.254
• Volume: 355.375
• Hydrophobic surface: 399.943
• Hydrophilic surface: 272.471

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1