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PUBCHEM-ZINC06537099

 MMsINC code: MMs03787804
Type: Neutral
Formula: C19H18N4OS2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CSc1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C19H18N4OS2/c1-10-6-7-12-13(8-10)21-19(20-12)25-9-15-22-17(24)16-11-4-2-3-5-14(11)26-18(16)23-15/h6-8H,2-5,9H2,1H3,(H,20,21)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -7.55637  SlogP: 4.37726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00723688  Sterimol/B1: 2.95129  Sterimol/B2: 2.95359  Sterimol/B3: 3.77125
  Sterimol/B4: 5.03357  Sterimol/L: 21.259 
 
 Surface and Volume Properties
  Accessible surface: 633.828  Positive charged surface: 393.121  Negative charged surface: 240.706  Volume: 345.375
  Hydrophobic surface: 472.895  Hydrophilic surface: 160.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.