PUBCHEM-ZINC06384737

MMsINC code: MMs03699053

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅S
• SMILES: S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C19H28N2O5S/c1-13-7-5-10-17(14(13)2)20-18(22)12-26-19(23)15-8-6-9-16(11-15)27(24,25)21(3)4/h6,8-9,11,13-14,17H,5,7,10,12H2,1-4H3,(H,20,22)/t13-,14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=66.6134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.508 g/mol
• logS: -4.04087
• SlogP: 2.0346
• Reactive groups: 0

Topological Properties

• Globularity: 0.0313599
• Sterimol/B1: 2.25693
• Sterimol/B2: 3.12511
• Sterimol/B3: 5.20847
• Sterimol/B4: 6.06839
• Sterimol/L: 20.6304

Surface and Volume Properties

• Accessible surface: 669.953
• Positive charged surface: 460.108
• Negative charged surface: 209.845
• Volume: 373.25
• Hydrophobic surface: 498.606
• Hydrophilic surface: 171.347

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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