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PUBCHEM-ZINC04910190

 MMsINC code: MMs03182885
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NC1CCCCNC1=O
InChI:   InChI=1/C19H20N4O3S2/c1-11-5-6-15-13(8-11)23-19(26-15)28-10-16-21-14(9-27-16)18(25)22-12-4-2-3-7-20-17(12)24/h5-6,8-9,12H,2-4,7,10H2,1H3,(H,20,24)(H,22,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=86.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.80707  SlogP: 3.54992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524278  Sterimol/B1: 3.42986  Sterimol/B2: 3.54819  Sterimol/B3: 4.53113
  Sterimol/B4: 7.41093  Sterimol/L: 20.0072 
 
 Surface and Volume Properties
  Accessible surface: 683.793  Positive charged surface: 391.502  Negative charged surface: 292.291  Volume: 364.125
  Hydrophobic surface: 493.198  Hydrophilic surface: 190.595
 
 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.