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ENAMINE-ZINC03325818

 MMsINC code: MMs01373106
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2N=C(SCC(=O)N3CCc4c(C3)cccc4)N(C)C(=O)c2cc1CC
InChI:   InChI=1/C20H21N3O2S2/c1-3-15-10-16-18(27-15)21-20(22(2)19(16)25)26-12-17(24)23-9-8-13-6-4-5-7-14(13)11-23/h4-7,10H,3,8-9,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -5.63182  SlogP: 3.96804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366028  Sterimol/B1: 2.49924  Sterimol/B2: 2.92719  Sterimol/B3: 4.1889
  Sterimol/B4: 8.99827  Sterimol/L: 17.3463 
 
 Surface and Volume Properties
  Accessible surface: 661.551  Positive charged surface: 423.377  Negative charged surface: 238.174  Volume: 367
  Hydrophobic surface: 532.942  Hydrophilic surface: 128.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.