OTAVA-ZINC05374735

MMsINC code: MMs02594743

• Type: Ionized
• Formula: C₁₇H₁₆N₃O₅S₂-
• SMILES: S1\C(=C/c2ccc(cc2)C(=O)NC(CCC(=O)N)C(=O)[O-])\C(=O)N(C)C1=S
• InChI: InChI=1/C17H17N3O5S2/c1-20-15(23)12(27-17(20)26)8-9-2-4-10(5-3-9)14(22)19-11(16(24)25)6-7-13(18)21/h2-5,8,11H,6-7H2,1H3,(H2,18,21)(H,19,22)(H,24,25)/p-1/b12-8+/t11-/m0/s1

Potential Energy
Epot(MMFF94)=44.3542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.463 g/mol
• logS: -5.00262
• SlogP: -0.3686
• Reactive groups: 0

Topological Properties

• Globularity: 0.0548963
• Sterimol/B1: 3.51588
• Sterimol/B2: 3.77399
• Sterimol/B3: 4.56092
• Sterimol/B4: 6.14348
• Sterimol/L: 19.1266

Surface and Volume Properties

• Accessible surface: 647.621
• Positive charged surface: 336.646
• Negative charged surface: 310.975
• Volume: 349
• Hydrophobic surface: 278.884
• Hydrophilic surface: 368.737

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