PUBCHEM-ZINC06381060

MMsINC code: MMs03695275

• Type: Ionized
• Formula: C₁₉H₃₆ClN₂O₄S+
• SMILES: ClC(C(NC(=O)C1[NH+](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)/p+1/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=80.8166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.026 g/mol
• logS: -3.32489
• SlogP: 0.0559
• Reactive groups: 0

Topological Properties

• Globularity: 0.0726651
• Sterimol/B1: 2.27728
• Sterimol/B2: 3.61662
• Sterimol/B3: 4.30721
• Sterimol/B4: 10.0586
• Sterimol/L: 17.7336

Surface and Volume Properties

• Accessible surface: 683.06
• Positive charged surface: 471.956
• Negative charged surface: 211.104
• Volume: 408.25
• Hydrophobic surface: 431.852
• Hydrophilic surface: 251.208

Pharmacophoric Properties

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