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PUBCHEM-ZINC05976082

 MMsINC code: MMs03471539
Type: Neutral
Formula: C16H20N4O2S2
SMILES:   S1\C(=N\c2sccn2)\N(CC=C)C(=O)C1CC(=O)NC1CCCC1
InChI:   InChI=1/C16H20N4O2S2/c1-2-8-20-14(22)12(10-13(21)18-11-5-3-4-6-11)24-16(20)19-15-17-7-9-23-15/h2,7,9,11-12H,1,3-6,8,10H2,(H,18,21)/b19-16+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=79.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.494 g/mol  logS: -4.13775  SlogP: 2.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603174  Sterimol/B1: 2.25338  Sterimol/B2: 2.5314  Sterimol/B3: 5.20088
  Sterimol/B4: 6.18117  Sterimol/L: 18.3866 
 
 Surface and Volume Properties
  Accessible surface: 592.21  Positive charged surface: 362.454  Negative charged surface: 229.756  Volume: 327.5
  Hydrophobic surface: 416.071  Hydrophilic surface: 176.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.