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ENAMINE-ZINC03359973

 MMsINC code: MMs01395306
Type: Neutral
Formula: C18H20N2O3S3
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)CSC(=S)N(C)C)-c1ccccc1
InChI:   InChI=1/C18H20N2O3S3/c1-4-23-17(22)13-10-14(12-8-6-5-7-9-12)26-16(13)19-15(21)11-25-18(24)20(2)3/h5-10H,4,11H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.567 g/mol  logS: -7.24242  SlogP: 4.11  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00719238  Sterimol/B1: 2.37747  Sterimol/B2: 2.51155  Sterimol/B3: 2.57448
  Sterimol/B4: 12.132  Sterimol/L: 19.0939 
 
 Surface and Volume Properties
  Accessible surface: 696.275  Positive charged surface: 423.039  Negative charged surface: 273.237  Volume: 368.375
  Hydrophobic surface: 524.655  Hydrophilic surface: 171.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.