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CHEMBRIDGE-ZINC04870287

 MMsINC code: MMs00807629
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9593 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: 0.0381561  Sterimol/B1: 2.3027  Sterimol/B2: 2.96503  Sterimol/B3: 5.48745
  Sterimol/B4: 7.95368  Sterimol/L: 20.384 
 
 Surface and Volume Properties
  Accessible surface: 675.706  Positive charged surface: 453.192  Negative charged surface: 222.514  Volume: 362.25
  Hydrophobic surface: 505.729  Hydrophilic surface: 169.977
 
 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.