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ENAMINE-ZINC06607649

 MMsINC code: MMs01685445
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(NC(=O)c2nc3c(nc2)cccc3)ccc1
InChI:   InChI=1/C19H18N4O3S/c24-19(18-13-20-16-8-1-2-9-17(16)22-18)21-14-6-5-7-15(12-14)27(25,26)23-10-3-4-11-23/h1-2,5-9,12-13H,3-4,10-11H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -3.27293  SlogP: 2.6666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035519  Sterimol/B1: 3.40954  Sterimol/B2: 3.57535  Sterimol/B3: 4.49142
  Sterimol/B4: 7.26806  Sterimol/L: 18.054 
 
 Surface and Volume Properties
  Accessible surface: 623.67  Positive charged surface: 386.679  Negative charged surface: 236.992  Volume: 342.375
  Hydrophobic surface: 480.169  Hydrophilic surface: 143.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.