NCID-ZINC05837727

MMsINC code: MMs02504942

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₄S₃
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N1CN(CCC)C(SC1)=S)c1ccccc1
• InChI: InChI=1/C22H28N4O4S3/c1-4-10-24-11-25(12-32-21(24)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(2,3)33-19(14)26/h5-9,14-16,19H,4,10-12H2,1-3H3,(H,23,27)(H,29,30)/t14-,15-,16+,19-/m0/s1

Potential Energy
Epot(MMFF94)=155.125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.688 g/mol
• logS: -5.99117
• SlogP: 2.4156
• Reactive groups: 0

Topological Properties

• Globularity: 0.113852
• Sterimol/B1: 2.5509
• Sterimol/B2: 4.15822
• Sterimol/B3: 6.35844
• Sterimol/B4: 7.86231
• Sterimol/L: 18.2637

Surface and Volume Properties

• Accessible surface: 752.386
• Positive charged surface: 382.622
• Negative charged surface: 335.85
• Volume: 451.875
• Hydrophobic surface: 417.796
• Hydrophilic surface: 334.59

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1