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ENAMINE-ZINC03478244

 MMsINC code: MMs01464564
Type: Neutral
Formula: C20H21N5OS
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1nnc(n1N)-c1ccc(cc1)C
InChI:   InChI=1/C20H21N5OS/c1-13-7-9-15(10-8-13)19-22-23-20(25(19)21)27-12-18(26)24-14(2)11-16-5-3-4-6-17(16)24/h3-10,14H,11-12,21H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=110.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.488 g/mol  logS: -7.14755  SlogP: 3.03719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012108  Sterimol/B1: 2.79288  Sterimol/B2: 3.22736  Sterimol/B3: 5.11059
  Sterimol/B4: 5.31104  Sterimol/L: 19.358 
 
 Surface and Volume Properties
  Accessible surface: 649.697  Positive charged surface: 379.692  Negative charged surface: 270.006  Volume: 359.125
  Hydrophobic surface: 481.905  Hydrophilic surface: 167.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.