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ENAMINE-ZINC02197355

 MMsINC code: MMs01248469
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCCO)c1N)cccc3)c1ccccc1
InChI:   InChI=1/C19H18N4O3S/c20-18-17(27(25,26)13-7-2-1-3-8-13)16-19(23(18)11-6-12-24)22-15-10-5-4-9-14(15)21-16/h1-5,7-10,24H,6,11-12,20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -4.54233  SlogP: 2.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914724  Sterimol/B1: 2.23284  Sterimol/B2: 3.96107  Sterimol/B3: 5.70006
  Sterimol/B4: 8.94295  Sterimol/L: 15.4459 
 
 Surface and Volume Properties
  Accessible surface: 612.497  Positive charged surface: 356.841  Negative charged surface: 255.656  Volume: 341.875
  Hydrophobic surface: 446.891  Hydrophilic surface: 165.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.