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ENAMINE-ZINC06139042

 MMsINC code: MMs01658729
Type: Neutral
Formula: C21H20N4O3S
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)C1=NN(CCC)C(=O)c2c1cccc2
InChI:   InChI=1/C21H20N4O3S/c1-3-11-25-20(27)15-8-6-5-7-14(15)18(24-25)19(26)23-21-22-16-10-9-13(28-4-2)12-17(16)29-21/h5-10,12H,3-4,11H2,1-2H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=98.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -6.27531  SlogP: 3.9036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102325  Sterimol/B1: 2.12918  Sterimol/B2: 2.45444  Sterimol/B3: 3.21564
  Sterimol/B4: 10.5389  Sterimol/L: 20.155 
 
 Surface and Volume Properties
  Accessible surface: 693.288  Positive charged surface: 425.428  Negative charged surface: 267.86  Volume: 371.125
  Hydrophobic surface: 532.541  Hydrophilic surface: 160.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.