OTAVA-ZINC05374897

MMsINC code: MMs02594895

• Type: Ionized
• Formula: C₁₉H₂₁N₂O₄S₂-
• SMILES: S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)NC(C(CC)C)C(=O)[O-])C1=S
• InChI: InChI=1/C19H22N2O4S2/c1-3-12(2)16(18(24)25)20-15(22)9-10-21-17(23)14(27-19(21)26)11-13-7-5-4-6-8-13/h4-8,11-12,16H,3,9-10H2,1-2H3,(H,20,22)(H,24,25)/p-1/b14-11+/t12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=42.7116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.519 g/mol
• logS: -5.7947
• SlogP: 1.5587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0552409
• Sterimol/B1: 2.31899
• Sterimol/B2: 3.46249
• Sterimol/B3: 5.75614
• Sterimol/B4: 9.03701
• Sterimol/L: 18.1993

Surface and Volume Properties

• Accessible surface: 680.941
• Positive charged surface: 347.902
• Negative charged surface: 333.039
• Volume: 373.75
• Hydrophobic surface: 403.773
• Hydrophilic surface: 277.168

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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