PUBCHEM-ZINC06381365

MMsINC code: MMs03695736

• Type: Neutral
• Formula: C₁₉H₃₅ClN₂O₄S
• SMILES: ClC(C(NC(=O)C1N(CC(C1)CCC)C)C1CC(SC)C(O)C(O)C1O)C
• InChI: InChI=1/C19H35ClN2O4S/c1-5-6-11-7-13(22(3)9-11)19(26)21-15(10(2)20)12-8-14(27-4)17(24)18(25)16(12)23/h10-18,23-25H,5-9H2,1-4H3,(H,21,26)/t10-,11+,12+,13+,14+,15-,16-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=123.825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.018 g/mol
• logS: -3.34928
• SlogP: 1.473
• Reactive groups: 0

Topological Properties

• Globularity: 0.133081
• Sterimol/B1: 3.40945
• Sterimol/B2: 3.7457
• Sterimol/B3: 6.39377
• Sterimol/B4: 6.56522
• Sterimol/L: 18.2138

Surface and Volume Properties

• Accessible surface: 682.998
• Positive charged surface: 476.029
• Negative charged surface: 206.969
• Volume: 400.75
• Hydrophobic surface: 445.417
• Hydrophilic surface: 237.581

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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