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PUBCHEM-ZINC01654411

 MMsINC code: MMs02817941
Type: Neutral
Formula: C19H20N6S2
SMILES:   S=C(NCCc1ncccc1)c1nc[nH]c1C(=S)NCCc1ncccc1
InChI:   InChI=1/C19H20N6S2/c26-18(22-11-7-14-5-1-3-9-20-14)16-17(25-13-24-16)19(27)23-12-8-15-6-2-4-10-21-15/h1-6,9-10,13H,7-8,11-12H2,(H,22,26)(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.543 g/mol  logS: -4.50542  SlogP: 2.21524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309124  Sterimol/B1: 2.53971  Sterimol/B2: 2.82243  Sterimol/B3: 4.9789
  Sterimol/B4: 11.0008  Sterimol/L: 18.9025 
 
 Surface and Volume Properties
  Accessible surface: 696.323  Positive charged surface: 463.511  Negative charged surface: 232.812  Volume: 370.5
  Hydrophobic surface: 522.253  Hydrophilic surface: 174.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.