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ENAMINE-ZINC03178547

 MMsINC code: MMs01296694
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)=35.2627 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: 0.0521395  Sterimol/B1: 2.32151  Sterimol/B2: 2.50339  Sterimol/B3: 5.46136
  Sterimol/B4: 6.13044  Sterimol/L: 18.3159 
 
 Surface and Volume Properties
  Accessible surface: 583.438  Positive charged surface: 346.18  Negative charged surface: 237.259  Volume: 315.5
  Hydrophobic surface: 255.87  Hydrophilic surface: 327.568
 
 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.