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NCID-ZINC01685272

 MMsINC code: MMs02318480
Type: Neutral
Formula: C14H17N3OS2
SMILES:   S(C)c1cnc(SC)nc1Nc1ccc(OCC)cc1
InChI:   InChI=1/C14H17N3OS2/c1-4-18-11-7-5-10(6-8-11)16-13-12(19-2)9-15-14(17-13)20-3/h5-9H,4H2,1-3H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.442 g/mol  logS: -5.24145  SlogP: 4.0627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225466  Sterimol/B1: 2.74917  Sterimol/B2: 3.02999  Sterimol/B3: 5.94615
  Sterimol/B4: 5.957  Sterimol/L: 16.2721 
 
 Surface and Volume Properties
  Accessible surface: 558.02  Positive charged surface: 343.891  Negative charged surface: 214.13  Volume: 290.125
  Hydrophobic surface: 416.344  Hydrophilic surface: 141.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.