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CHEMBRIDGE-ZINC04870286

 MMsINC code: MMs00807628
Type: Neutral
Formula: C18H23N5O3S
SMILES:   S(CC(=O)N1CCOCC1)c1nnc(n1C)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C18H23N5O3S/c1-13(19-17(25)14-6-4-3-5-7-14)16-20-21-18(22(16)2)27-12-15(24)23-8-10-26-11-9-23/h3-7,13H,8-12H2,1-2H3,(H,19,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=70.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.48 g/mol  logS: -3.93165  SlogP: 1.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418254  Sterimol/B1: 2.19554  Sterimol/B2: 3.41506  Sterimol/B3: 5.39831
  Sterimol/B4: 7.61716  Sterimol/L: 20.8826 
 
 Surface and Volume Properties
  Accessible surface: 676.488  Positive charged surface: 451.148  Negative charged surface: 225.339  Volume: 360.875
  Hydrophobic surface: 506.868  Hydrophilic surface: 169.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.