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ENAMINE-ZINC04485492

 MMsINC code: MMs01541816
Type: Neutral
Formula: C20H23N3O2S2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CSCC(=O)N(Cc1ccccc1C)C
InChI:   InChI=1/C20H23N3O2S2/c1-12-7-5-6-8-15(12)9-23(4)17(24)11-26-10-16-21-19(25)18-13(2)14(3)27-20(18)22-16/h5-8H,9-11H2,1-4H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.555 g/mol  logS: -5.9306  SlogP: 4.10496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503193  Sterimol/B1: 2.19907  Sterimol/B2: 3.59955  Sterimol/B3: 6.21896
  Sterimol/B4: 6.25507  Sterimol/L: 19.5505 
 
 Surface and Volume Properties
  Accessible surface: 685.738  Positive charged surface: 412.83  Negative charged surface: 272.907  Volume: 377.5
  Hydrophobic surface: 550.086  Hydrophilic surface: 135.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.