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IFLAB-ZINC04330192

 MMsINC code: MMs02042252
Type: Neutral
Formula: C19H19N5O2S2
SMILES:   s1cc(nc1NC(=O)CSC1=NC(=O)N(C2=C1CCC2)Cc1cccnc1)C
InChI:   InChI=1/C19H19N5O2S2/c1-12-10-28-18(21-12)22-16(25)11-27-17-14-5-2-6-15(14)24(19(26)23-17)9-13-4-3-7-20-8-13/h3-4,7-8,10H,2,5-6,9,11H2,1H3,(H,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.526 g/mol  logS: -4.32224  SlogP: 4.25692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380329  Sterimol/B1: 3.86715  Sterimol/B2: 4.06975  Sterimol/B3: 4.53829
  Sterimol/B4: 7.04232  Sterimol/L: 19.5712 
 
 Surface and Volume Properties
  Accessible surface: 668.145  Positive charged surface: 420.108  Negative charged surface: 248.036  Volume: 365.875
  Hydrophobic surface: 491.748  Hydrophilic surface: 176.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.