ANALYTICONDISCOVERY-ZINC08299583

MMsINC code: MMs00040983

• Type: Neutral
• Formula: C₂₃H₃₀N₆O₅S
• SMILES: S1CC(NC1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1/C23H30N6O5S/c1-14(30)15-4-6-16(7-5-15)26-23(34)28-9-10-29(22(33)18-12-35-13-25-18)19(11-28)21(32)27-17-3-2-8-24-20(17)31/h4-7,17-19,25H,2-3,8-13H2,1H3,(H,24,31)(H,26,34)(H,27,32)/t17-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=166.622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.596 g/mol
• logS: -3.36057
• SlogP: -0.0088
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464241
• Sterimol/B1: 3.68845
• Sterimol/B2: 3.76533
• Sterimol/B3: 4.80312
• Sterimol/B4: 9.57852
• Sterimol/L: 19.7917

Surface and Volume Properties

• Accessible surface: 771.998
• Positive charged surface: 517.397
• Negative charged surface: 254.601
• Volume: 448.125
• Hydrophobic surface: 516.601
• Hydrophilic surface: 255.397

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0