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ENAMINE-ZINC04949066

 MMsINC code: MMs01569298
Type: Neutral
Formula: C21H28N4O3S
SMILES:   S(CC(=O)NC(=O)NC1CCCCC1)C1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C21H28N4O3S/c1-3-14(2)25-19(27)16-11-7-8-12-17(16)23-21(25)29-13-18(26)24-20(28)22-15-9-5-4-6-10-15/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3,(H2,22,24,26,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -5.86173  SlogP: 3.8201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395522  Sterimol/B1: 2.32493  Sterimol/B2: 2.85721  Sterimol/B3: 6.12106
  Sterimol/B4: 9.19996  Sterimol/L: 19.9966 
 
 Surface and Volume Properties
  Accessible surface: 706.674  Positive charged surface: 481.957  Negative charged surface: 224.717  Volume: 399
  Hydrophobic surface: 533.268  Hydrophilic surface: 173.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.