ANALYTICONDISCOVERY-ZINC04200936

MMsINC code: MMs00029664

• Type: Neutral
• Formula: C₂₄H₃₀N₆O₄S
• SMILES: S(C)c1cc(NC(=O)NC2CCN(C(=O)c3n(ccc3)C)C2C(=O)N2CCCC2C(=O)N)ccc1
• InChI: InChI=1/C24H30N6O4S/c1-28-11-4-9-19(28)22(32)30-13-10-17(20(30)23(33)29-12-5-8-18(29)21(25)31)27-24(34)26-15-6-3-7-16(14-15)35-2/h3-4,6-7,9,11,14,17-18,20H,5,8,10,12-13H2,1-2H3,(H2,25,31)(H2,26,27,34)/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=132.97 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.608 g/mol
• logS: -4.02235
• SlogP: 1.9873
• Reactive groups: 0

Topological Properties

• Globularity: 0.0778421
• Sterimol/B1: 2.57218
• Sterimol/B2: 5.39871
• Sterimol/B3: 5.77075
• Sterimol/B4: 7.84065
• Sterimol/L: 19.9361

Surface and Volume Properties

• Accessible surface: 786.588
• Positive charged surface: 509.607
• Negative charged surface: 276.981
• Volume: 459.375
• Hydrophobic surface: 555.419
• Hydrophilic surface: 231.169

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 0