SIAL-ZINC05273673

MMsINC code: MMs03927105

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₅S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(Oc1ccccc1)C
• InChI: InChI=1/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9-,11-,12+,15-/m0/s1

Potential Energy
Epot(MMFF94)=144.746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.422 g/mol
• logS: -3.82217
• SlogP: 1.0856
• Reactive groups: 0

Topological Properties

• Globularity: 0.0907919
• Sterimol/B1: 2.0773
• Sterimol/B2: 4.39991
• Sterimol/B3: 4.65459
• Sterimol/B4: 6.18
• Sterimol/L: 16.5832

Surface and Volume Properties

• Accessible surface: 600.348
• Positive charged surface: 299.754
• Negative charged surface: 266.4
• Volume: 325
• Hydrophobic surface: 353.357
• Hydrophilic surface: 246.991

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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