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ENAMINE-ZINC03568178

 MMsINC code: MMs01512721
Type: Neutral
Formula: C18H15N5OS2
SMILES:   S1c2c(-n3c1nnc3SCCCN1c3c(NC1=O)cccc3)cccc2
InChI:   InChI=1/C18H15N5OS2/c24-16-19-12-6-1-2-7-13(12)22(16)10-5-11-25-17-20-21-18-23(17)14-8-3-4-9-15(14)26-18/h1-4,6-9H,5,10-11H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.484 g/mol  logS: -6.64197  SlogP: 4.2662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654034  Sterimol/B1: 3.12756  Sterimol/B2: 3.3221  Sterimol/B3: 5.90342
  Sterimol/B4: 6.56042  Sterimol/L: 18.4199 
 
 Surface and Volume Properties
  Accessible surface: 617.132  Positive charged surface: 316.523  Negative charged surface: 300.609  Volume: 336.75
  Hydrophobic surface: 447.775  Hydrophilic surface: 169.357
 
 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.