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ENAMINE-ZINC03510114

 MMsINC code: MMs01482214
Type: Neutral
Formula: C21H20N4O2S
SMILES:   S(Cc1oc(nn1)-c1ccccc1)C1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C21H20N4O2S/c1-3-14(2)25-20(26)16-11-7-8-12-17(16)22-21(25)28-13-18-23-24-19(27-18)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=66.9946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -7.55624  SlogP: 5.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766748  Sterimol/B1: 2.16785  Sterimol/B2: 2.85535  Sterimol/B3: 6.14246
  Sterimol/B4: 9.06263  Sterimol/L: 18.8651 
 
 Surface and Volume Properties
  Accessible surface: 662.198  Positive charged surface: 374.571  Negative charged surface: 287.627  Volume: 367.125
  Hydrophobic surface: 509.648  Hydrophilic surface: 152.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.