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IFLAB-ZINC05154257

 MMsINC code: MMs02075977
Type: Neutral
Formula: C16H18N4O4S2
SMILES:   s1cc(nc1NC(=O)CSC1=NC(=O)NC2=C1CCC2)CC(OCC)=O
InChI:   InChI=1/C16H18N4O4S2/c1-2-24-13(22)6-9-7-26-16(17-9)19-12(21)8-25-14-10-4-3-5-11(10)18-15(23)20-14/h7H,2-6,8H2,1H3,(H,17,19,21)(H,18,20,23)

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Potential Energy
Epot(MMFF94)=42.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.476 g/mol  logS: -4.52841  SlogP: 2.48007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0157168  Sterimol/B1: 2.77295  Sterimol/B2: 3.59813  Sterimol/B3: 3.81358
  Sterimol/B4: 6.98978  Sterimol/L: 21.3765 
 
 Surface and Volume Properties
  Accessible surface: 667.686  Positive charged surface: 426.031  Negative charged surface: 241.655  Volume: 337.625
  Hydrophobic surface: 412.893  Hydrophilic surface: 254.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.