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PUBCHEM-ZINC02840820

 MMsINC code: MMs02935155
Type: Neutral
Formula: C20H19ClFN5O2S
SMILES:   Clc1ccc(cc1)C(=O)NC(C)c1nnc(SCC(=O)Nc2ccccc2F)n1C
InChI:   InChI=1/C20H19ClFN5O2S/c1-12(23-19(29)13-7-9-14(21)10-8-13)18-25-26-20(27(18)2)30-11-17(28)24-16-6-4-3-5-15(16)22/h3-10,12H,11H2,1-2H3,(H,23,29)(H,24,28)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.922 g/mol  logS: -6.59929  SlogP: 4.2841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371435  Sterimol/B1: 2.31026  Sterimol/B2: 2.75285  Sterimol/B3: 5.71459
  Sterimol/B4: 8.53674  Sterimol/L: 22.7302 
 
 Surface and Volume Properties
  Accessible surface: 728.037  Positive charged surface: 375.672  Negative charged surface: 352.365  Volume: 388.5
  Hydrophobic surface: 561.115  Hydrophilic surface: 166.922
 
 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: no related molecules available.