OTAVA-ZINC05374718

MMsINC code: MMs02594719

• Type: Ionized
• Formula: C₁₈H₁₉N₂O₄S₂-
• SMILES: S1\C(=C\c2ccc(cc2)C(=O)NC(CC(C)C)C(=O)[O-])\C(=O)N(C)C1=S
• InChI: InChI=1/C18H20N2O4S2/c1-10(2)8-13(17(23)24)19-15(21)12-6-4-11(5-7-12)9-14-16(22)20(3)18(25)26-14/h4-7,9-10,13H,8H2,1-3H3,(H,19,21)(H,23,24)/p-1/b14-9+/t13-/m0/s1

Potential Energy
Epot(MMFF94)=55.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.492 g/mol
• logS: -6.19979
• SlogP: 1.412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0877677
• Sterimol/B1: 2.08649
• Sterimol/B2: 4.0119
• Sterimol/B3: 4.82741
• Sterimol/B4: 6.80326
• Sterimol/L: 18.8815

Surface and Volume Properties

• Accessible surface: 649.241
• Positive charged surface: 349.453
• Negative charged surface: 299.788
• Volume: 357
• Hydrophobic surface: 356.526
• Hydrophilic surface: 292.715

Pharmacophoric Properties

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