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ENAMINE-ZINC05660271

 MMsINC code: MMs01631406
Type: Neutral
Formula: C20H17N3S
SMILES:   s1c2c(nc1C1(C3N(CCC3)c3c(C1)cccc3)C#N)cccc2
InChI:   InChI=1/C20H17N3S/c21-13-20(19-22-15-7-2-4-9-17(15)24-19)12-14-6-1-3-8-16(14)23-11-5-10-18(20)23/h1-4,6-9,18H,5,10-12H2/t18-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -4.52133  SlogP: 4.28275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309473  Sterimol/B1: 2.49733  Sterimol/B2: 3.40474  Sterimol/B3: 6.59361
  Sterimol/B4: 8.32039  Sterimol/L: 12.8834 
 
 Surface and Volume Properties
  Accessible surface: 538.122  Positive charged surface: 309.483  Negative charged surface: 228.639  Volume: 313.625
  Hydrophobic surface: 461.154  Hydrophilic surface: 76.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.