OTAVA-ZINC05374735

MMsINC code: MMs02594742

• Type: Neutral
• Formula: C₁₇H₁₇N₃O₅S₂
• 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)/b12-8+/t11-/m0/s1

Potential Energy
Epot(MMFF94)=69.804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.471 g/mol
• logS: -4.74217
• SlogP: 0.9661
• Reactive groups: 0

Topological Properties

• Globularity: 0.13865
• Sterimol/B1: 2.94246
• Sterimol/B2: 3.29429
• Sterimol/B3: 6.1825
• Sterimol/B4: 7.03154
• Sterimol/L: 17.671

Surface and Volume Properties

• Accessible surface: 647.023
• Positive charged surface: 352.184
• Negative charged surface: 294.839
• Volume: 347.375
• Hydrophobic surface: 280.566
• Hydrophilic surface: 366.457

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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