SIAL-ZINC04536310

MMsINC code: MMs03919392

• 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)=64.9701 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: 0.0576926
• Sterimol/B1: 3.82879
• Sterimol/B2: 4.40684
• Sterimol/B3: 4.72787
• Sterimol/B4: 6.24333
• Sterimol/L: 20.1549

Surface and Volume Properties

• Accessible surface: 737.424
• Positive charged surface: 501.553
• Negative charged surface: 235.872
• Volume: 435.625
• Hydrophobic surface: 431.428
• Hydrophilic surface: 305.996

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