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ENAMINE-ZINC04948159

 MMsINC code: MMs01568801
Type: Neutral
Formula: C19H19N5O2S
SMILES:   S(CC(=O)N1N=C(CC1)c1ccccc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C19H19N5O2S/c1-13-15(9-11-26-13)18-20-21-19(23(18)2)27-12-17(25)24-10-8-16(22-24)14-6-4-3-5-7-14/h3-7,9,11H,8,10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.46 g/mol  logS: -6.50151  SlogP: 3.47142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210609  Sterimol/B1: 2.22693  Sterimol/B2: 2.93472  Sterimol/B3: 4.55357
  Sterimol/B4: 8.05863  Sterimol/L: 19.9173 
 
 Surface and Volume Properties
  Accessible surface: 667.376  Positive charged surface: 394.921  Negative charged surface: 272.455  Volume: 356.125
  Hydrophobic surface: 536.934  Hydrophilic surface: 130.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.