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ENAMINE-ZINC03262849

 MMsINC code: MMs01337762
Type: Neutral
Formula: C13H14ClN3O3S
SMILES:   Clc1ccc(SC=2C(=O)NC(=O)N(CCOC)C=2N)cc1
InChI:   InChI=1/C13H14ClN3O3S/c1-20-7-6-17-11(15)10(12(18)16-13(17)19)21-9-4-2-8(14)3-5-9/h2-5H,6-7,15H2,1H3,(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.792 g/mol  logS: -4.1114  SlogP: 1.7581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806729  Sterimol/B1: 2.63251  Sterimol/B2: 4.01347  Sterimol/B3: 4.15276
  Sterimol/B4: 4.50698  Sterimol/L: 16.6872 
 
 Surface and Volume Properties
  Accessible surface: 528.316  Positive charged surface: 309.269  Negative charged surface: 219.047  Volume: 276.25
  Hydrophobic surface: 359.512  Hydrophilic surface: 168.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.