OTAVA-ZINC05374866

MMsINC code: MMs02594863

• Type: Ionized
• Formula: C₁₆H₁₄N₃O₅S₂-
• SMILES: S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)NC(CC(=O)N)C(=O)[O-])C1=S
• InChI: InChI=1/C16H15N3O5S2/c17-12(20)7-10(15(23)24)18-13(21)8-19-14(22)11(26-16(19)25)6-9-4-2-1-3-5-9/h1-6,10H,7-8H2,(H2,17,20)(H,18,21)(H,23,24)/p-1/b11-6-/t10-/m1/s1

Potential Energy
Epot(MMFF94)=23.7761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.436 g/mol
• logS: -4.82729
• SlogP: -1.0021
• Reactive groups: 0

Topological Properties

• Globularity: 0.0417795
• Sterimol/B1: 3.55942
• Sterimol/B2: 4.0531
• Sterimol/B3: 4.854
• Sterimol/B4: 6.53016
• Sterimol/L: 18.182

Surface and Volume Properties

• Accessible surface: 617.981
• Positive charged surface: 290.741
• Negative charged surface: 327.24
• Volume: 328.625
• Hydrophobic surface: 278.594
• Hydrophilic surface: 339.387

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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