PUBCHEM-ZINC01019666

MMsINC code: MMs02758669

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=44.2247 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: 0.0457744
• Sterimol/B1: 2.18009
• Sterimol/B2: 3.20678
• Sterimol/B3: 5.40885
• Sterimol/B4: 8.00178
• Sterimol/L: 19.8118

Surface and Volume Properties

• Accessible surface: 695.266
• Positive charged surface: 451.59
• Negative charged surface: 243.677
• Volume: 368.375
• Hydrophobic surface: 465.063
• Hydrophilic surface: 230.203

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