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CHEMBRIDGE-ZINC00987557

 MMsINC code: MMs00649979
Type: Neutral
Formula: C17H21N5O2S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H21N5O2S/c1-23-14-10-13(11-15(12-14)24-2)20-17(25)22-8-6-21(7-9-22)16-18-4-3-5-19-16/h3-5,10-12H,6-9H2,1-2H3,(H,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.454 g/mol  logS: -4.25173  SlogP: 2.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453846  Sterimol/B1: 2.50772  Sterimol/B2: 3.40979  Sterimol/B3: 4.76426
  Sterimol/B4: 7.0436  Sterimol/L: 18.336 
 
 Surface and Volume Properties
  Accessible surface: 620.686  Positive charged surface: 489.142  Negative charged surface: 131.544  Volume: 334.875
  Hydrophobic surface: 506.903  Hydrophilic surface: 113.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.