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IFLAB-ZINC04362967

 MMsINC code: MMs02047828
Type: Neutral
Formula: C19H17N5O2S2
SMILES:   s1cc(nc1NC(=O)CSC1=Nc2c([nH]c3c2cccc3)C(=O)N1CC=C)C
InChI:   InChI=1/C19H17N5O2S2/c1-3-8-24-17(26)16-15(12-6-4-5-7-13(12)21-16)23-19(24)28-10-14(25)22-18-20-11(2)9-27-18/h3-7,9,21H,1,8,10H2,2H3,(H,20,22,25)

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Potential Energy
Epot(MMFF94)=46.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.51 g/mol  logS: -5.85354  SlogP: 3.93402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016495  Sterimol/B1: 2.91099  Sterimol/B2: 3.22605  Sterimol/B3: 5.34604
  Sterimol/B4: 8.7331  Sterimol/L: 18.6612 
 
 Surface and Volume Properties
  Accessible surface: 675.522  Positive charged surface: 373.549  Negative charged surface: 295.565  Volume: 362.375
  Hydrophobic surface: 454.173  Hydrophilic surface: 221.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.