ANALYTICONDISCOVERY-ZINC04221912

MMsINC code: MMs00030304

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₆S
• SMILES: s1cccc1CC(=O)NC1CC(N(CC1)C(=O)CCC(O)=O)C(=O)NC(C(C)C)C(=O)N
• InChI: InChI=1/C21H30N4O6S/c1-12(2)19(20(22)30)24-21(31)15-10-13(23-16(26)11-14-4-3-9-32-14)7-8-25(15)17(27)5-6-18(28)29/h3-4,9,12-13,15,19H,5-8,10-11H2,1-2H3,(H2,22,30)(H,23,26)(H,24,31)(H,28,29)/t13-,15-,19+/m0/s1

Potential Energy
Epot(MMFF94)=116.333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.559 g/mol
• logS: -2.95967
• SlogP: 0.25727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964423
• Sterimol/B1: 2.30135
• Sterimol/B2: 3.99168
• Sterimol/B3: 4.64012
• Sterimol/B4: 12.7285
• Sterimol/L: 18.2663

Surface and Volume Properties

• Accessible surface: 747.395
• Positive charged surface: 471.105
• Negative charged surface: 276.29
• Volume: 421.875
• Hydrophobic surface: 461.426
• Hydrophilic surface: 285.969

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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