NCID-ZINC06004949

MMsINC code: MMs02515648

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₇S
• SMILES: S(CC1c2c(NC1=O)cccc2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C19H24N4O7S/c20-12(19(29)30)5-6-15(24)22-14(18(28)21-7-16(25)26)9-31-8-11-10-3-1-2-4-13(10)23-17(11)27/h1-4,11-12,14H,5-9,20H2,(H,21,28)(H,22,24)(H,23,27)(H,25,26)(H,29,30)/t11-,12+,14-/m1/s1

Potential Energy
Epot(MMFF94)=87.092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.488 g/mol
• logS: -2.74915
• SlogP: -0.6668
• Reactive groups: 0

Topological Properties

• Globularity: 0.060697
• Sterimol/B1: 2.49006
• Sterimol/B2: 4.15742
• Sterimol/B3: 6.14785
• Sterimol/B4: 11.2625
• Sterimol/L: 20.5062

Surface and Volume Properties

• Accessible surface: 756.437
• Positive charged surface: 476.897
• Negative charged surface: 279.541
• Volume: 393
• Hydrophobic surface: 349.155
• Hydrophilic surface: 407.282

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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