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ENAMINE-ZINC04601786

 MMsINC code: MMs01550418
Type: Neutral
Formula: C19H15ClN6OS
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1ncnc2n(ncc12)-c1ccccc1)C
InChI:   InChI=1/C19H15ClN6OS/c1-12(18(27)25-16-8-7-13(20)9-21-16)28-19-15-10-24-26(17(15)22-11-23-19)14-5-3-2-4-6-14/h2-12H,1H3,(H,21,25,27)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.889 g/mol  logS: -6.49654  SlogP: 3.9832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162638  Sterimol/B1: 2.44436  Sterimol/B2: 3.05338  Sterimol/B3: 4.06455
  Sterimol/B4: 5.77362  Sterimol/L: 22.6355 
 
 Surface and Volume Properties
  Accessible surface: 660.038  Positive charged surface: 368.565  Negative charged surface: 285.865  Volume: 360.125
  Hydrophobic surface: 509.776  Hydrophilic surface: 150.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.