OTAVA-ZINC05374887

MMsINC code: MMs02594882

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₄S₂
• SMILES: S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)NC(CCC)C(O)=O)C1=S
• InChI: InChI=1/C18H20N2O4S2/c1-2-6-13(17(23)24)19-15(21)9-10-20-16(22)14(26-18(20)25)11-12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9-10H2,1H3,(H,19,21)(H,23,24)/b14-11+/t13-/m1/s1

Potential Energy
Epot(MMFF94)=58.4697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.5 g/mol
• logS: -5.33248
• SlogP: 2.6474
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542701
• Sterimol/B1: 2.43897
• Sterimol/B2: 5.3183
• Sterimol/B3: 6.03549
• Sterimol/B4: 6.0742
• Sterimol/L: 18.1044

Surface and Volume Properties

• Accessible surface: 661.866
• Positive charged surface: 355.224
• Negative charged surface: 306.642
• Volume: 355
• Hydrophobic surface: 385.559
• Hydrophilic surface: 276.307

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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