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IFLAB-ZINC04316959

 MMsINC code: MMs02040190
Type: Neutral
Formula: C17H20N4O4S2
SMILES:   s1cc(nc1NC(=O)CSC1=NC(=O)NC2=C1CCCC2)CC(OCC)=O
InChI:   InChI=1/C17H20N4O4S2/c1-2-25-14(23)7-10-8-27-17(18-10)20-13(22)9-26-15-11-5-3-4-6-12(11)19-16(24)21-15/h8H,2-7,9H2,1H3,(H,18,20,22)(H,19,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.503 g/mol  logS: -5.04363  SlogP: 2.87017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0171917  Sterimol/B1: 2.83506  Sterimol/B2: 3.76906  Sterimol/B3: 3.94823
  Sterimol/B4: 6.93122  Sterimol/L: 22.0509 
 
 Surface and Volume Properties
  Accessible surface: 684.531  Positive charged surface: 445.279  Negative charged surface: 239.252  Volume: 354.375
  Hydrophobic surface: 435.831  Hydrophilic surface: 248.7
 
 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.