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ENAMINE-ZINC06590708

 MMsINC code: MMs01681937
Type: Neutral
Formula: C20H17N5OS2
SMILES:   s1cc(nc1N(C(=O)c1ccc(cc1)CSc1[nH]ncn1)c1ccccc1)C
InChI:   InChI=1/C20H17N5OS2/c1-14-11-28-20(23-14)25(17-5-3-2-4-6-17)18(26)16-9-7-15(8-10-16)12-27-19-21-13-22-24-19/h2-11,13H,12H2,1H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=152.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -6.84704  SlogP: 5.10682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409067  Sterimol/B1: 2.35228  Sterimol/B2: 3.39309  Sterimol/B3: 3.79934
  Sterimol/B4: 8.74783  Sterimol/L: 19.7255 
 
 Surface and Volume Properties
  Accessible surface: 655.31  Positive charged surface: 382.503  Negative charged surface: 272.807  Volume: 365.875
  Hydrophobic surface: 455.162  Hydrophilic surface: 200.148
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.