ANALYTICONDISCOVERY-ZINC04200854

MMsINC code: MMs00029595

• Type: Neutral
• Formula: C₂₄H₂₉N₅O₄S₂
• SMILES: s1cccc1CC(NC(=O)C1N(CC(NC(=O)Nc2cc(SC)ccc2)C1)C(=O)C1CC1)C(=O)N
• InChI: InChI=1/C24H29N5O4S2/c1-34-17-5-2-4-15(10-17)26-24(33)27-16-11-20(29(13-16)23(32)14-7-8-14)22(31)28-19(21(25)30)12-18-6-3-9-35-18/h2-6,9-10,14,16,19-20H,7-8,11-13H2,1H3,(H2,25,30)(H,28,31)(H2,26,27,33)/t16-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=101.316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.659 g/mol
• logS: -5.26281
• SlogP: 2.18377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0800705
• Sterimol/B1: 4.85651
• Sterimol/B2: 5.86042
• Sterimol/B3: 6.34702
• Sterimol/B4: 6.405
• Sterimol/L: 21.4544

Surface and Volume Properties

• Accessible surface: 829.228
• Positive charged surface: 483.864
• Negative charged surface: 345.364
• Volume: 471.375
• Hydrophobic surface: 556.487
• Hydrophilic surface: 272.741

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0