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ENAMINE-ZINC01514802

 MMsINC code: MMs01242439
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C17H17N3O3S2/c1-20(2)25(22,23)12-8-6-11(7-9-12)16(21)19-17-14(10-18)13-4-3-5-15(13)24-17/h6-9H,3-5H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -4.15796  SlogP: 2.61102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325523  Sterimol/B1: 2.70147  Sterimol/B2: 3.80797  Sterimol/B3: 4.57459
  Sterimol/B4: 5.79835  Sterimol/L: 18.8337 
 
 Surface and Volume Properties
  Accessible surface: 606.64  Positive charged surface: 375.179  Negative charged surface: 231.461  Volume: 331.5
  Hydrophobic surface: 450.776  Hydrophilic surface: 155.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.