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NCID-ZINC02022014

 MMsINC code: MMs02377512
Type: Neutral
Formula: C15H17N5O2S
SMILES:   S=C1N=CNc2n(cnc12)-c1ccc(N(CCO)CCO)cc1
InChI:   InChI=1/C15H17N5O2S/c21-7-5-19(6-8-22)11-1-3-12(4-2-11)20-10-18-13-14(20)16-9-17-15(13)23/h1-4,9-10,21-22H,5-8H2,(H,16,17,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.4 g/mol  logS: -3.64961  SlogP: 0.7926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538431  Sterimol/B1: 2.50614  Sterimol/B2: 3.10646  Sterimol/B3: 3.87176
  Sterimol/B4: 6.23211  Sterimol/L: 16.7524 
 
 Surface and Volume Properties
  Accessible surface: 559.46  Positive charged surface: 379.289  Negative charged surface: 180.171  Volume: 302.375
  Hydrophobic surface: 301.464  Hydrophilic surface: 257.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.