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CHEMBLOCK-ZINC01441544

 MMsINC code: MMs00526858
Type: Neutral
Formula: C14H17N5O3S
SMILES:   S(CC(=O)NNC(=O)Cc1ccc(OC)cc1)c1[nH]nc(n1)C
InChI:   InChI=1/C14H17N5O3S/c1-9-15-14(19-16-9)23-8-13(21)18-17-12(20)7-10-3-5-11(22-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,17,20)(H,18,21)(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.388 g/mol  logS: -3.93562  SlogP: 0.60389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284081  Sterimol/B1: 2.00225  Sterimol/B2: 3.70289  Sterimol/B3: 3.7979
  Sterimol/B4: 7.17053  Sterimol/L: 20.1002 
 
 Surface and Volume Properties
  Accessible surface: 614.258  Positive charged surface: 401.536  Negative charged surface: 212.722  Volume: 301.5
  Hydrophobic surface: 374.451  Hydrophilic surface: 239.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.