SIAL-ZINC04536296

MMsINC code: MMs03919388

• Type: Neutral
• Formula: C₁₈H₃₄ClN₂O₈PS
• SMILES: ClC(C(NC(=O)C1N(CC(C1)CCC)C)C1OC(SC)C(OP(O)(O)=O)C(O)C1O)C
• InChI: InChI=1/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10-,11-,12-,13-,14+,15-,16+,18+/m1/s1

Potential Energy
Epot(MMFF94)=65.0505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.969 g/mol
• logS: -2.88213
• SlogP: -0.1438
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615227
• Sterimol/B1: 3.19226
• Sterimol/B2: 4.14011
• Sterimol/B3: 4.28271
• Sterimol/B4: 9.16241
• Sterimol/L: 18.4961

Surface and Volume Properties

• Accessible surface: 731.056
• Positive charged surface: 494.777
• Negative charged surface: 236.279
• Volume: 436.5
• Hydrophobic surface: 426.345
• Hydrophilic surface: 304.711

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0