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FDA-ZINC03830881

 MMsINC code: MMs01726803
Type: Neutral
Formula: C17H28N4O3S2
SMILES:   S(S\C(=C(\N(Cc1cnc(nc1N)C)CO)/C)\CCO)CC1OCCC1
InChI:   InChI=1/C17H28N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,15,22-23H,3-7,9-11H2,1-2H3,(H2,18,19,20)/b16-12-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.568 g/mol  logS: -2.80094  SlogP: 2.55972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142343  Sterimol/B1: 2.81798  Sterimol/B2: 3.20898  Sterimol/B3: 5.87509
  Sterimol/B4: 6.21279  Sterimol/L: 18.0335 
 
 Surface and Volume Properties
  Accessible surface: 639.236  Positive charged surface: 472.265  Negative charged surface: 166.971  Volume: 379.875
  Hydrophobic surface: 431.736  Hydrophilic surface: 207.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.