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ENAMINE-ZINC04485490

 MMsINC code: MMs01541814
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CSCC(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C20H21N3O2S2/c1-12-13(2)27-20-18(12)19(25)21-16(22-20)10-26-11-17(24)23-8-7-14-5-3-4-6-15(14)9-23/h3-6H,7-11H2,1-2H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -5.64055  SlogP: 3.72281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236418  Sterimol/B1: 3.14573  Sterimol/B2: 3.61565  Sterimol/B3: 3.85153
  Sterimol/B4: 5.42983  Sterimol/L: 20.5602 
 
 Surface and Volume Properties
  Accessible surface: 666.713  Positive charged surface: 403.462  Negative charged surface: 263.251  Volume: 367
  Hydrophobic surface: 530.288  Hydrophilic surface: 136.425
 
 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.