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ENAMINE-ZINC05423014

 MMsINC code: MMs01611234
Type: Neutral
Formula: C19H22N4O3S
SMILES:   s1c2cc(NC(=O)CN3C(=O)C4(N(C)C3=O)CCCCC4)ccc2nc1C
InChI:   InChI=1/C19H22N4O3S/c1-12-20-14-7-6-13(10-15(14)27-12)21-16(24)11-23-17(25)19(22(2)18(23)26)8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -4.07347  SlogP: 3.14012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563475  Sterimol/B1: 2.46357  Sterimol/B2: 4.19656  Sterimol/B3: 4.20925
  Sterimol/B4: 7.6484  Sterimol/L: 17.9785 
 
 Surface and Volume Properties
  Accessible surface: 628.815  Positive charged surface: 401.779  Negative charged surface: 227.035  Volume: 351
  Hydrophobic surface: 505.743  Hydrophilic surface: 123.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.