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CHEMDIV-ZINC04933030

 MMsINC code: MMs00970265
Type: Neutral
Formula: C20H20N4O2S2
SMILES:   s1cccc1C1n2nc(SCc3ccccc3)nc2NC(C)=C1C(OCC)=O
InChI:   InChI=1/C20H20N4O2S2/c1-3-26-18(25)16-13(2)21-19-22-20(28-12-14-8-5-4-6-9-14)23-24(19)17(16)15-10-7-11-27-15/h4-11,17H,3,12H2,1-2H3,(H,21,22,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=57.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -6.71374  SlogP: 4.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453777  Sterimol/B1: 3.00442  Sterimol/B2: 4.35745  Sterimol/B3: 4.8804
  Sterimol/B4: 6.47804  Sterimol/L: 20.8946 
 
 Surface and Volume Properties
  Accessible surface: 684.807  Positive charged surface: 383.326  Negative charged surface: 301.481  Volume: 379.25
  Hydrophobic surface: 524.364  Hydrophilic surface: 160.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.