AURORAFEINCHEMIE-ZINC04073355

MMsINC code: MMs00466341

• Type: Neutral
• Formula: C₁₈H₂₁NO₇S
• SMILES: S(=O)(CCC(NC(=O)CCC=1C(Oc2c(ccc(O)c2)C=1C)=O)C(O)=O)C
• InChI: InChI=1/C18H21NO7S/c1-10-12-4-3-11(20)9-15(12)26-18(24)13(10)5-6-16(21)19-14(17(22)23)7-8-27(2)25/h3-4,9,14,20H,5-8H2,1-2H3,(H,19,21)(H,22,23)/t14-,27+/m1/s1

Potential Energy
Epot(MMFF94)=79.5322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.432 g/mol
• logS: -3.14371
• SlogP: 1.2029
• Reactive groups: 0

Topological Properties

• Globularity: 0.0404211
• Sterimol/B1: 3.69052
• Sterimol/B2: 3.72848
• Sterimol/B3: 4.0232
• Sterimol/B4: 7.57898
• Sterimol/L: 18.4895

Surface and Volume Properties

• Accessible surface: 655.322
• Positive charged surface: 386.524
• Negative charged surface: 268.798
• Volume: 346.625
• Hydrophobic surface: 395.83
• Hydrophilic surface: 259.492

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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