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ENAMINE-ZINC04829904

 MMsINC code: MMs01554896
Type: Neutral
Formula: C18H16N4O3S2
SMILES:   s1c2c(N=C(NC2=O)CSC2=Nc3c(cccc3)C(=O)N2CCOC)cc1
InChI:   InChI=1/C18H16N4O3S2/c1-25-8-7-22-17(24)11-4-2-3-5-12(11)20-18(22)27-10-14-19-13-6-9-26-15(13)16(23)21-14/h2-6,9H,7-8,10H2,1H3,(H,19,21,23)

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Potential Energy
Epot(MMFF94)=53.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -5.68352  SlogP: 3.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647764  Sterimol/B1: 2.1018  Sterimol/B2: 2.46863  Sterimol/B3: 5.48714
  Sterimol/B4: 8.77039  Sterimol/L: 17.4956 
 
 Surface and Volume Properties
  Accessible surface: 641.053  Positive charged surface: 396.941  Negative charged surface: 244.113  Volume: 344.375
  Hydrophobic surface: 502.477  Hydrophilic surface: 138.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.