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ENAMINE-ZINC06657587

 MMsINC code: MMs01694763
Type: Neutral
Formula: C21H20N4OS
SMILES:   s1c(C(=O)NC(Cc2ccccc2)c2[nH]c3c(n2)cccc3)c(nc1C)C
InChI:   InChI=1/C21H20N4OS/c1-13-19(27-14(2)22-13)21(26)25-18(12-15-8-4-3-5-9-15)20-23-16-10-6-7-11-17(16)24-20/h3-11,18H,12H2,1-2H3,(H,23,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -4.70803  SlogP: 4.44551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136376  Sterimol/B1: 2.052  Sterimol/B2: 3.50987  Sterimol/B3: 6.63357
  Sterimol/B4: 9.78475  Sterimol/L: 15.997 
 
 Surface and Volume Properties
  Accessible surface: 654.524  Positive charged surface: 368.039  Negative charged surface: 286.485  Volume: 358.375
  Hydrophobic surface: 592.304  Hydrophilic surface: 62.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.