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ENAMINE-ZINC06553011

 MMsINC code: MMs01672799
Type: Neutral
Formula: C18H20N4O2S2
SMILES:   s1ccnc1-n1c(C)c(cc1C)C(=O)CSC=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C18H20N4O2S2/c1-4-5-13-9-16(24)21-17(20-13)26-10-15(23)14-8-11(2)22(12(14)3)18-19-6-7-25-18/h6-9H,4-5,10H2,1-3H3,(H,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.516 g/mol  logS: -5.09608  SlogP: 3.63634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204145  Sterimol/B1: 2.01206  Sterimol/B2: 2.43916  Sterimol/B3: 3.5291
  Sterimol/B4: 8.67028  Sterimol/L: 18.6035 
 
 Surface and Volume Properties
  Accessible surface: 661.852  Positive charged surface: 384.125  Negative charged surface: 277.728  Volume: 355.625
  Hydrophobic surface: 464.182  Hydrophilic surface: 197.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.