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NIH-ZINC02050179

 MMsINC code: MMs02523712
Type: Neutral
Formula: C18H24F3N3O5S
SMILES:   s1c2c(CCN(C2)C)c(C(OC)=O)c1NC(NC(=O)CC)(C(OCC)=O)C(F)(F)F
InChI:   InChI=1/C18H24F3N3O5S/c1-5-12(25)22-17(18(19,20)21,16(27)29-6-2)23-14-13(15(26)28-4)10-7-8-24(3)9-11(10)30-14/h23H,5-9H2,1-4H3,(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=123.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.466 g/mol  logS: -3.99235  SlogP: 2.96867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303318  Sterimol/B1: 2.44643  Sterimol/B2: 3.62205  Sterimol/B3: 7.56653
  Sterimol/B4: 9.79951  Sterimol/L: 15.0848 
 
 Surface and Volume Properties
  Accessible surface: 690.928  Positive charged surface: 482.065  Negative charged surface: 208.863  Volume: 378.25
  Hydrophobic surface: 487.835  Hydrophilic surface: 203.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02523713
NIH-ZINC02050179