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APOLLO-ZINC02157656

 MMsINC code: MMs00050739
Type: Neutral
Formula: C13H8Cl3NO3S2
SMILES:   ClC(C(=O)Nc1cc(sc1C(OC)=O)-c1ccsc1)=C(Cl)Cl
InChI:   InChI=1/C13H8Cl3NO3S2/c1-20-13(19)10-7(17-12(18)9(14)11(15)16)4-8(22-10)6-2-3-21-5-6/h2-5H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.702 g/mol  logS: -6.81302  SlogP: 5.305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00630602  Sterimol/B1: 2.353  Sterimol/B2: 2.39555  Sterimol/B3: 2.54703
  Sterimol/B4: 11.4834  Sterimol/L: 14.2955 
 
 Surface and Volume Properties
  Accessible surface: 569.544  Positive charged surface: 197.29  Negative charged surface: 372.254  Volume: 298.375
  Hydrophobic surface: 508.49  Hydrophilic surface: 61.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.