ANALYTICONDISCOVERY-ZINC04222246

MMsINC code: MMs00030675

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₃S₂
• SMILES: S1CC(NC1)C(=O)NC1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(SC)cc1
• InChI: InChI=1/C24H26N4O3S2/c1-32-17-5-2-14(3-6-17)15-4-7-19-18(10-15)24(31)28-9-8-16(11-21(28)23(30)27-19)26-22(29)20-12-33-13-25-20/h2-7,10,16,20-21,25H,8-9,11-13H2,1H3,(H,26,29)(H,27,30)/t16-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=136.342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.629 g/mol
• logS: -6.56184
• SlogP: 2.7795
• Reactive groups: 0

Topological Properties

• Globularity: 0.0318791
• Sterimol/B1: 2.02447
• Sterimol/B2: 3.30273
• Sterimol/B3: 4.61083
• Sterimol/B4: 8.57602
• Sterimol/L: 23.2267

Surface and Volume Properties

• Accessible surface: 752.049
• Positive charged surface: 434.935
• Negative charged surface: 306.312
• Volume: 435.25
• Hydrophobic surface: 496.679
• Hydrophilic surface: 255.37

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