PUBCHEM-ZINC01019665

MMsINC code: MMs02758667

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C1N(CCC1)C(OC(C)(C)C)=O
• InChI: InChI=1/C18H27N3O5S/c1-18(2,3)26-17(23)21-12-4-5-15(21)16(22)20-11-10-13-6-8-14(9-7-13)27(19,24)25/h6-9,15H,4-5,10-12H2,1-3H3,(H,20,22)(H2,19,24,25)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=44.3167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.496 g/mol
• logS: -3.4965
• SlogP: 1.39217
• Reactive groups: 0

Topological Properties

• Globularity: 0.045854
• Sterimol/B1: 2.53115
• Sterimol/B2: 3.40313
• Sterimol/B3: 4.18749
• Sterimol/B4: 8.67508
• Sterimol/L: 19.802

Surface and Volume Properties

• Accessible surface: 698.153
• Positive charged surface: 453.107
• Negative charged surface: 245.046
• Volume: 368.5
• Hydrophobic surface: 468.957
• Hydrophilic surface: 229.196

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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