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ENAMINE-ZINC03231857

 MMsINC code: MMs01319604
Type: Neutral
Formula: C17H14ClN3O5S2
SMILES:   Clc1ccc(cc1)C(=O)COC(=O)C(NS(=O)(=O)c1c2nsnc2ccc1)C
InChI:   InChI=1/C17H14ClN3O5S2/c1-10(17(23)26-9-14(22)11-5-7-12(18)8-6-11)21-28(24,25)15-4-2-3-13-16(15)20-27-19-13/h2-8,10,21H,9H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.9 g/mol  logS: -5.30153  SlogP: 2.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492356  Sterimol/B1: 3.65883  Sterimol/B2: 4.12098  Sterimol/B3: 5.1097
  Sterimol/B4: 5.28078  Sterimol/L: 19.839 
 
 Surface and Volume Properties
  Accessible surface: 643.863  Positive charged surface: 309.589  Negative charged surface: 334.275  Volume: 351
  Hydrophobic surface: 386.692  Hydrophilic surface: 257.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.