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CHEMBLOCK-ZINC01066565

 MMsINC code: MMs00512691
Type: Neutral
Formula: C13H13Cl2N5O4S
SMILES:   Clc1nc(Cl)cc(C)c1S(=O)(=O)NC(=O)Nc1nc(cc(OC)n1)C
InChI:   InChI=1/C13H13Cl2N5O4S/c1-6-4-8(14)17-11(15)10(6)25(22,23)20-13(21)19-12-16-7(2)5-9(18-12)24-3/h4-5H,1-3H3,(H2,16,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.25 g/mol  logS: -4.6482  SlogP: 2.31424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129122  Sterimol/B1: 2.11349  Sterimol/B2: 4.32741  Sterimol/B3: 5.293
  Sterimol/B4: 7.69768  Sterimol/L: 14.546 
 
 Surface and Volume Properties
  Accessible surface: 574.006  Positive charged surface: 294.255  Negative charged surface: 279.751  Volume: 312.5
  Hydrophobic surface: 402.121  Hydrophilic surface: 171.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.