ANALYTICONDISCOVERY-ZINC03841215

MMsINC code: MMs00028027

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₆S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1CC2N(CC1)C(=O)C(NC2=O)CCC(O)=O
• InChI: InChI=1/C20H25N3O6S/c1-29-16-10-12(30-2)3-4-13(16)18(26)21-11-7-8-23-15(9-11)19(27)22-14(20(23)28)5-6-17(24)25/h3-4,10-11,14-15H,5-9H2,1-2H3,(H,21,26)(H,22,27)(H,24,25)/t11-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=112.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.501 g/mol
• logS: -3.62269
• SlogP: 0.8697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371786
• Sterimol/B1: 2.47459
• Sterimol/B2: 3.12078
• Sterimol/B3: 4.97236
• Sterimol/B4: 8.12121
• Sterimol/L: 22.461

Surface and Volume Properties

• Accessible surface: 705.459
• Positive charged surface: 460.04
• Negative charged surface: 245.419
• Volume: 387.25
• Hydrophobic surface: 442.383
• Hydrophilic surface: 263.076

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: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1