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ENAMINE-ZINC03178546

 MMsINC code: MMs01296693
Type: Neutral
Formula: C14H18N6O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(N\N=C\2/C(=NC(O)=NC/2=O)N)cc1
InChI:   InChI=1/C14H18N6O4S/c1-3-20(4-2)25(23,24)10-7-5-9(6-8-10)18-19-11-12(15)16-14(22)17-13(11)21/h5-8,18H,3-4H2,1-2H3,(H3,15,16,17,21,22)/b19-11+

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Potential Energy
Epot(MMFF94)=56.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.402 g/mol  logS: -3.16184  SlogP: 0.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04145  Sterimol/B1: 2.46068  Sterimol/B2: 2.55399  Sterimol/B3: 5.1913
  Sterimol/B4: 6.25985  Sterimol/L: 18.4578 
 
 Surface and Volume Properties
  Accessible surface: 585.698  Positive charged surface: 342.748  Negative charged surface: 242.949  Volume: 313.625
  Hydrophobic surface: 256.451  Hydrophilic surface: 329.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.