SIAL-ZINC04536300

MMsINC code: MMs03919390

• 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)=63.2615 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: 0.0661424
• Sterimol/B1: 2.78858
• Sterimol/B2: 3.51429
• Sterimol/B3: 5.60667
• Sterimol/B4: 8.66934
• Sterimol/L: 18.684

Surface and Volume Properties

• Accessible surface: 729.184
• Positive charged surface: 492.148
• Negative charged surface: 237.036
• Volume: 435
• Hydrophobic surface: 426.202
• Hydrophilic surface: 302.982

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