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PUBCHEM-ZINC01124214

 MMsINC code: MMs02774963
Type: Neutral
Formula: C14H13N5O2S2
SMILES:   s1ccnc1NC(=O)C(SC1=NNC(=O)N1c1ccccc1)C
InChI:   InChI=1/C14H13N5O2S2/c1-9(11(20)16-12-15-7-8-22-12)23-14-18-17-13(21)19(14)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,21)(H,15,16,20)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.423 g/mol  logS: -4.90789  SlogP: 2.7041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616235  Sterimol/B1: 2.39454  Sterimol/B2: 3.51537  Sterimol/B3: 4.90409
  Sterimol/B4: 7.00177  Sterimol/L: 16.2694 
 
 Surface and Volume Properties
  Accessible surface: 569.218  Positive charged surface: 313.825  Negative charged surface: 255.393  Volume: 295.625
  Hydrophobic surface: 363.504  Hydrophilic surface: 205.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.