MICROSOURCE-ZINC03978080

MMsINC code: MMs02188697

• Type: Ionized
• Formula: C₁₈H₃₄ClN₂O₅S+
• SMILES: ClC(C(NC(=O)C1[NH+](CC(C1)CCC)C)C1OC(SC)C(O)C(O)C1O)C
• InChI: InChI=1/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/p+1/t9-,10-,11+,12+,13-,14-,15+,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=87.3964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.998 g/mol
• logS: -3.07016
• SlogP: -0.6077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0873815
• Sterimol/B1: 3.36953
• Sterimol/B2: 3.91121
• Sterimol/B3: 3.99361
• Sterimol/B4: 8.16963
• Sterimol/L: 16.0032

Surface and Volume Properties

• Accessible surface: 640.385
• Positive charged surface: 440.228
• Negative charged surface: 200.157
• Volume: 404
• Hydrophobic surface: 360.839
• Hydrophilic surface: 279.546

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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