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CHEMDIV-ZINC04919913

 MMsINC code: MMs00967326
Type: Neutral
Formula: C18H19N5O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CC(CCC1)C(=O)NCc1cccnc1
InChI:   InChI=1/C18H19N5O3S2/c24-18(20-11-13-4-2-8-19-10-13)14-5-3-9-23(12-14)28(25,26)16-7-1-6-15-17(16)22-27-21-15/h1-2,4,6-8,10,14H,3,5,9,11-12H2,(H,20,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.514 g/mol  logS: -2.79938  SlogP: 2.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540846  Sterimol/B1: 2.53003  Sterimol/B2: 3.52963  Sterimol/B3: 4.41058
  Sterimol/B4: 7.2068  Sterimol/L: 19.1138 
 
 Surface and Volume Properties
  Accessible surface: 638.135  Positive charged surface: 425.828  Negative charged surface: 212.307  Volume: 356
  Hydrophobic surface: 429.031  Hydrophilic surface: 209.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.