CHEMBRIDGE-ZINC01186205

MMsINC code: MMs00683588

• Type: Neutral
• Formula: C₂₁H₂₅NO₆S
• SMILES: s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)C1C2CC(C=C2)C1C(O)=O
• InChI: InChI=1/C21H25NO6S/c1-4-27-20(26)16-12-8-21(2,3)28-9-13(12)29-18(16)22-17(23)14-10-5-6-11(7-10)15(14)19(24)25/h5-6,10-11,14-15H,4,7-9H2,1-3H3,(H,22,23)(H,24,25)/t10-,11+,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=113.736 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.498 g/mol
• logS: -3.70881
• SlogP: 3.50387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0701959
• Sterimol/B1: 2.52748
• Sterimol/B2: 2.66725
• Sterimol/B3: 4.63427
• Sterimol/B4: 10.1593
• Sterimol/L: 16.6615

Surface and Volume Properties

• Accessible surface: 672.404
• Positive charged surface: 444.143
• Negative charged surface: 228.261
• Volume: 380.25
• Hydrophobic surface: 439.301
• Hydrophilic surface: 233.103

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