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ENAMINE-ZINC06863745

 MMsINC code: MMs01707562
Type: Neutral
Formula: C22H19N5O2S
SMILES:   s1cc(c2c1nc(nc2N1CC(O)CC1C(=O)N)-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C22H19N5O2S/c23-19(29)17-9-15(28)11-27(17)21-18-16(13-5-2-1-3-6-13)12-30-22(18)26-20(25-21)14-7-4-8-24-10-14/h1-8,10,12,15,17,28H,9,11H2,(H2,23,29)/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=170.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.493 g/mol  logS: -7.07187  SlogP: 2.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147472  Sterimol/B1: 3.82357  Sterimol/B2: 5.22139  Sterimol/B3: 5.93144
  Sterimol/B4: 6.04785  Sterimol/L: 16.3927 
 
 Surface and Volume Properties
  Accessible surface: 612.787  Positive charged surface: 385.648  Negative charged surface: 218.054  Volume: 376.125
  Hydrophobic surface: 447.172  Hydrophilic surface: 165.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.