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ENAMINE-ZINC06508103

 MMsINC code: MMs01664802
Type: Neutral
Formula: C21H17N5O2S
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NNC(=O)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C21H17N5O2S/c27-19(11-16-13-29-21(22-16)15-9-5-2-6-10-15)25-26-20(28)18-12-17(23-24-18)14-7-3-1-4-8-14/h1-10,12-13H,11H2,(H,23,24)(H,25,27)(H,26,28)

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Potential Energy
Epot(MMFF94)=97.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.466 g/mol  logS: -6.33722  SlogP: 3.20387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170466  Sterimol/B1: 3.2417  Sterimol/B2: 3.45909  Sterimol/B3: 4.39274
  Sterimol/B4: 6.54443  Sterimol/L: 22.2414 
 
 Surface and Volume Properties
  Accessible surface: 702.362  Positive charged surface: 364.238  Negative charged surface: 338.124  Volume: 368.125
  Hydrophobic surface: 527.914  Hydrophilic surface: 174.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.